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 13:30:41 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 12 2.35 4 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 3 2.36 23 2.36 5 0.858 0.542 0.437- 51 1.66 6 2.35 27 2.36 18 2.39 6 0.103 0.537 0.307- 44 1.68 5 2.35 9 2.36 26 2.36 7 0.847 0.459 0.066- 13 2.34 30 2.35 16 2.36 9 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 6 2.36 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.321 0.658 0.522- 76 1.58 43 1.62 78 1.65 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 2.36 32 2.37 12 2.37 21 2.39 15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.38 16 0.849 0.537 0.949- 55 1.69 37 2.34 17 2.35 7 2.36 17 0.100 0.543 0.825- 48 1.62 16 2.35 36 2.36 20 2.45 18 0.851 0.464 0.562- 20 2.37 2 2.37 40 2.37 5 2.39 19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.100 0.465 0.691- 18 2.37 38 2.37 15 2.38 17 2.45 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 32 2.36 4 2.36 38 2.37 24 0.599 0.308 0.192- 25 2.36 22 2.37 1 2.37 31 2.38 25 0.600 0.384 0.318- 30 2.33 2 2.35 23 2.35 24 2.36 26 0.353 0.540 0.433- 43 1.67 27 2.36 6 2.36 38 2.40 27 0.607 0.539 0.310- 52 1.68 26 2.36 30 2.36 5 2.36 28 0.353 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 2.36 32 2.39 30 0.601 0.460 0.196- 25 2.33 7 2.35 28 2.36 27 2.36 31 0.595 0.229 0.314- 54 1.69 29 2.36 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 22 2.36 15 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 0.350 0.537 0.950- 47 1.68 37 2.34 28 2.35 17 2.36 37 0.598 0.540 0.825- 56 1.67 36 2.34 16 2.34 40 2.39 38 0.351 0.463 0.563- 20 2.37 40 2.37 23 2.37 26 2.40 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 2.39 41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.605 0.659 0.743- 75 1.60 77 1.60 56 1.62 74 1.76 43 0.358 0.595 0.517- 11 1.62 26 1.67 44 0.112 0.590 0.211- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.01 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 1.68 48 0.131 0.602 0.772- 63 0.97 17 1.62 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 0.858 0.593 0.532- 66 0.98 5 1.66 52 0.613 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 0.593 0.595 0.743- 42 1.62 37 1.67 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 0.624 0.716- 48 0.97 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.947 0.621 0.525- 51 0.98 67 0.514 0.594 0.151- 52 1.01 68 0.433 0.175 0.601- 45 1.01 69 0.683 0.174 0.156- 54 1.00 70 0.763 0.594 0.104- 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 0.97 74 0.466 0.685 0.628- 80 1.69 11 1.74 42 1.76 75 0.801 0.679 0.719- 42 1.60 76 0.315 0.676 0.382- 11 1.58 77 0.546 0.681 0.875- 42 1.60 78 0.121 0.668 0.574- 11 1.65 79 0.433 0.788 0.664- 73 0.97 80 0.585 0.708 0.509- 74 1.69 LATTYP: Found a simple orthorhombic cell. ALAT = 7.6631000000 B/A-ratio = 1.4142135689 C/A-ratio = 3.3049549138 Lattice vectors: A1 = ( -7.6631000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 10.8372600000) A3 = ( 0.0000000000, 25.3262000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2103.2651 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 position of ions in fractional coordinates (direct lattice) 0.848959170 0.307548310 0.062969800 0.849479360 0.385207570 0.444477160 0.098861050 0.307292150 0.192478730 0.098812950 0.383429400 0.317595090 0.857764250 0.541756470 0.437123400 0.102780550 0.537490270 0.306551990 0.847445590 0.458908610 0.066431680 0.845306150 0.229659020 0.442017970 0.099362180 0.458500780 0.191738620 0.095123540 0.228897870 0.313996860 0.321187540 0.658110700 0.521893300 0.849364470 0.307929770 0.564969210 0.849301960 0.384276630 0.939234370 0.099090260 0.308775080 0.694032160 0.099955880 0.387028340 0.812791160 0.849025520 0.537184000 0.948722200 0.099723900 0.542928140 0.824602120 0.850805720 0.464045570 0.561651280 0.845375330 0.228886960 0.942483670 0.099708470 0.465045570 0.690677860 0.095469940 0.229948950 0.814988490 0.349008240 0.307533700 0.063084090 0.349518140 0.384857510 0.443606260 0.599027530 0.307712020 0.192490810 0.600042480 0.383721520 0.318111930 0.353270450 0.540021780 0.432731270 0.607172400 0.539443430 0.309936730 0.352507270 0.458879230 0.067975880 0.345163120 0.229387730 0.441826170 0.601193280 0.459785090 0.196401860 0.595286460 0.229228570 0.314067890 0.348678020 0.307676640 0.564865720 0.350278470 0.384357290 0.939820700 0.598973720 0.308263840 0.693286010 0.599682170 0.386350620 0.812158820 0.350209070 0.536903120 0.950478250 0.598492870 0.539609820 0.825398630 0.350665730 0.463425990 0.563036400 0.345388320 0.228883850 0.942652160 0.601100540 0.464742350 0.691341010 0.595313610 0.229608890 0.814905640 0.605465890 0.659353940 0.742795030 0.358429980 0.595101320 0.516631650 0.111883500 0.589817410 0.210910620 0.334326860 0.177964720 0.540718970 0.083998960 0.177149950 0.215989190 0.363697770 0.589047060 0.046291300 0.130603120 0.602188580 0.771549670 0.334152120 0.177277490 0.041050830 0.084350670 0.179190630 0.714238550 0.858317990 0.593099030 0.532218780 0.613473520 0.591074320 0.212373100 0.834111290 0.178305010 0.541090850 0.584395080 0.177527770 0.215923280 0.862436930 0.589717250 0.043703820 0.592733040 0.595338190 0.743241300 0.834265050 0.177302600 0.040932450 0.584189160 0.178711330 0.714548360 0.012708670 0.593584630 0.150156710 0.933331110 0.175113640 0.601319000 0.183048680 0.173710710 0.155842360 0.263106310 0.593585340 0.105567080 0.061462730 0.623721810 0.715706920 0.933268940 0.173848410 0.101128710 0.183867350 0.175608790 0.654380220 0.946561740 0.620932320 0.525014000 0.514205840 0.594139110 0.151012300 0.433407340 0.174668190 0.600991000 0.683371040 0.174024590 0.155729950 0.763429440 0.593770620 0.104250010 0.433223450 0.173908040 0.101204320 0.683571220 0.175365470 0.654483150 0.435811170 0.750594580 0.652555040 0.465719000 0.684931460 0.628238190 0.800998750 0.679130420 0.719290380 0.314636270 0.675960260 0.381868160 0.545588430 0.681171800 0.874759420 0.121344000 0.668461730 0.573945080 0.433284510 0.788476800 0.664138970 0.585390050 0.708315890 0.508859260 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) 0.84895917 0.30754831 0.06296980 0.84947936 0.38520757 0.44447716 0.09886105 0.30729215 0.19247873 0.09881295 0.38342940 0.31759509 0.85776425 0.54175647 0.43712340 0.10278055 0.53749027 0.30655199 0.84744559 0.45890861 0.06643168 0.84530615 0.22965902 0.44201797 0.09936218 0.45850078 0.19173862 0.09512354 0.22889787 0.31399686 0.32118754 0.65811070 0.52189330 0.84936447 0.30792977 0.56496921 0.84930196 0.38427663 0.93923437 0.09909026 0.30877508 0.69403216 0.09995588 0.38702834 0.81279116 0.84902552 0.53718400 0.94872220 0.09972390 0.54292814 0.82460212 0.85080572 0.46404557 0.56165128 0.84537533 0.22888696 0.94248367 0.09970847 0.46504557 0.69067786 0.09546994 0.22994895 0.81498849 0.34900824 0.30753370 0.06308409 0.34951814 0.38485751 0.44360626 0.59902753 0.30771202 0.19249081 0.60004248 0.38372152 0.31811193 0.35327045 0.54002178 0.43273127 0.60717240 0.53944343 0.30993673 0.35250727 0.45887923 0.06797588 0.34516312 0.22938773 0.44182617 0.60119328 0.45978509 0.19640186 0.59528646 0.22922857 0.31406789 0.34867802 0.30767664 0.56486572 0.35027847 0.38435729 0.93982070 0.59897372 0.30826384 0.69328601 0.59968217 0.38635062 0.81215882 0.35020907 0.53690312 0.95047825 0.59849287 0.53960982 0.82539863 0.35066573 0.46342599 0.56303640 0.34538832 0.22888385 0.94265216 0.60110054 0.46474235 0.69134101 0.59531361 0.22960889 0.81490564 0.60546589 0.65935394 0.74279503 0.35842998 0.59510132 0.51663165 0.11188350 0.58981741 0.21091062 0.33432686 0.17796472 0.54071897 0.08399896 0.17714995 0.21598919 0.36369777 0.58904706 0.04629130 0.13060312 0.60218858 0.77154967 0.33415212 0.17727749 0.04105083 0.08435067 0.17919063 0.71423855 0.85831799 0.59309903 0.53221878 0.61347352 0.59107432 0.21237310 0.83411129 0.17830501 0.54109085 0.58439508 0.17752777 0.21592328 0.86243693 0.58971725 0.04370382 0.59273304 0.59533819 0.74324130 0.83426505 0.17730260 0.04093245 0.58418916 0.17871133 0.71454836 0.01270867 0.59358463 0.15015671 0.93333111 0.17511364 0.60131900 0.18304868 0.17371071 0.15584236 0.26310631 0.59358534 0.10556708 0.06146273 0.62372181 0.71570692 0.93326894 0.17384841 0.10112871 0.18386735 0.17560879 0.65438022 0.94656174 0.62093232 0.52501400 0.51420584 0.59413911 0.15101230 0.43340734 0.17466819 0.60099100 0.68337104 0.17402459 0.15572995 0.76342944 0.59377062 0.10425001 0.43322345 0.17390804 0.10120432 0.68357122 0.17536547 0.65448315 0.43581117 0.75059458 0.65255504 0.46571900 0.68493146 0.62823819 0.80099875 0.67913042 0.71929038 0.31463627 0.67596026 0.38186816 0.54558843 0.68117180 0.87475942 0.12134400 0.66846173 0.57394508 0.43328451 0.78847680 0.66413897 0.58539005 0.70831589 0.50885926 position of ions in cartesian coordinates (Angst): 6.50565902 7.78903001 0.68242009 6.50964528 9.75584396 4.81691455 0.75758211 7.78254245 2.08594204 0.75721352 9.71080967 3.44186057 6.57313322 13.72063271 4.73721994 0.78761763 13.61258608 3.32218362 6.49406030 11.62241124 0.71993739 6.47766556 5.81639027 4.79026367 0.76142232 11.61208245 2.07792128 0.72894120 5.79711324 3.40286561 2.46129224 16.66744321 5.65589338 6.50876487 7.79869094 6.12271822 6.50828585 9.73226679 10.17872707 0.75933857 7.82009943 7.52140697 0.76597190 9.80195714 8.80842913 6.50616746 13.60482942 10.28154915 0.76419422 13.75030666 8.93642757 6.51980931 11.75251091 6.08676095 6.47819569 5.79683693 10.21394058 0.76407598 11.77783711 7.48505555 0.73159570 5.82373310 8.83224216 2.67448504 7.78865999 0.68365869 2.67839246 9.74697827 4.80747638 4.59040787 7.79317616 2.08607296 4.59818553 9.71820796 3.44746169 2.70714679 13.67669960 4.68962128 4.65282282 13.66205220 3.35886493 2.70129846 11.62166715 0.73667229 2.64501950 5.80951953 4.78818508 4.60700422 11.64460915 2.12845802 4.56173967 5.80548861 3.40363538 2.67195454 7.79228012 6.12159667 2.68421894 9.73430960 10.18508128 4.58999551 7.80715166 7.51332074 4.59542444 9.78479307 8.80157629 2.68368712 13.59771580 10.30057992 4.58631071 13.66626622 8.94505956 2.68718656 11.73681931 6.10177186 2.64674523 5.79675816 10.21576655 4.60629355 11.77015770 7.49224227 4.56194772 5.81512067 8.83134430 4.63974566 16.69892976 8.04986287 2.74668478 15.07165505 5.59887152 0.85737445 14.93783369 2.28569323 2.56198016 4.50717009 5.85991206 0.64369243 4.48653506 2.34073101 2.78705238 14.91832365 0.50167085 1.00082477 15.25114841 8.36148438 2.56064111 4.48976517 0.44487852 0.64638762 4.53821773 7.74038887 6.57737659 15.02094465 5.76779330 4.70110893 14.96966644 2.30154250 6.39187823 4.51578834 5.86394223 4.47827794 4.49610381 2.34001673 6.60894044 14.93529702 0.47362966 4.54217256 15.07765407 8.05469921 6.39305650 4.49040111 0.44359560 4.47669995 4.52607889 7.74374636 0.09738781 15.03324306 1.62728731 7.15220963 4.43496307 6.51665035 1.40272034 4.39943218 1.68890417 2.01620996 15.03326104 1.14405789 0.47099505 15.79650330 7.75630198 7.15173321 4.40291960 1.09595812 1.40899389 4.44750334 7.09168858 7.25359727 15.72585612 5.68971322 3.94041077 15.04728593 1.63655956 3.32124379 4.42368151 6.51309572 5.23674062 4.40738157 1.68768596 5.85023614 15.03795348 1.12978446 3.31983462 4.40442980 1.09677753 5.23827462 4.44134097 7.09280406 3.33966458 19.00970845 7.07190863 3.56885127 17.34671114 6.80838061 6.13813352 17.19979284 7.79513686 2.41108920 17.11950474 4.13840454 4.18089870 17.25149324 9.47999527 0.92987121 16.92959547 6.21999206 3.32030253 19.96912113 7.19744669 4.48590249 17.93894989 5.51464010 -------------------------------------------------------------------------------------------------------- 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 810218. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9203. 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 2356 Maximum index for augmentation-charges 4210 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2092155E+04 (-0.1160971E+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 = 23355.69068186 -Hartree energ DENC = -37535.77101706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.98724067 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00465334 eigenvalues EBANDS = -537.83427903 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2092.15532598 eV energy without entropy = 2092.15997932 energy(sigma->0) = 2092.15687710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2231548E+04 (-0.2144508E+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 = 23355.69068186 -Hartree energ DENC = -37535.77101706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.98724067 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00639333 eigenvalues EBANDS = -2769.39358507 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.39293338 eV energy without entropy = -139.39932671 energy(sigma->0) = -139.39506449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3219512E+03 (-0.3184296E+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 = 23355.69068186 -Hartree energ DENC = -37535.77101706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.98724067 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00331360 eigenvalues EBANDS = -3091.33506692 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.34412217 eV energy without entropy = -461.34080857 energy(sigma->0) = -461.34301763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1322653E+02 (-0.1310939E+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 = 23355.69068186 -Hartree energ DENC = -37535.77101706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.98724067 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.07029825 eigenvalues EBANDS = -3104.49460916 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.57064905 eV energy without entropy = -474.50035081 energy(sigma->0) = -474.54721631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) :-0.4633056E+00 (-0.4622520E+00) number of electron 325.9999843 magnetization augmentation part 12.0870131 magnetization Broyden mixing: rms(total) = 0.42300E+01 rms(broyden)= 0.42267E+01 rms(prec ) = 0.44061E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23355.69068186 -Hartree energ DENC = -37535.77101706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.98724067 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.07078882 eigenvalues EBANDS = -3104.95742417 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.03395463 eV energy without entropy = -474.96316581 energy(sigma->0) = -475.01035836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.2802796E+02 (-0.1690291E+02) number of electron 325.9999846 magnetization augmentation part 9.3679020 magnetization Broyden mixing: rms(total) = 0.26217E+01 rms(broyden)= 0.26200E+01 rms(prec ) = 0.26618E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9601 0.9601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23355.69068186 -Hartree energ DENC = -37938.33875280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.91616821 PAW double counting = 19875.71116623 -19206.63535354 entropy T*S EENTRO = 0.01304560 eigenvalues EBANDS = -2694.24482258 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.00599281 eV energy without entropy = -447.01903842 energy(sigma->0) = -447.01034135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) : 0.1193333E+01 (-0.2072013E+01) number of electron 325.9999848 magnetization augmentation part 8.8372023 magnetization Broyden mixing: rms(total) = 0.12006E+01 rms(broyden)= 0.12003E+01 rms(prec ) = 0.12347E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1409 1.1409 1.1409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23355.69068186 -Hartree energ DENC = -37985.23487931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.18609068 PAW double counting = 27314.30748026 -26644.97620338 entropy T*S EENTRO = 0.00342636 eigenvalues EBANDS = -2650.67113080 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.81266013 eV energy without entropy = -445.81608649 energy(sigma->0) = -445.81380225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2192 total energy-change (2. order) : 0.5780269E+00 (-0.6459841E+00) number of electron 325.9999855 magnetization augmentation part 9.2921667 magnetization Broyden mixing: rms(total) = 0.69228E+00 rms(broyden)= 0.69071E+00 rms(prec ) = 0.75152E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1640 1.7200 0.8860 0.8860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23355.69068186 -Hartree energ DENC = -37995.48083649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.76171581 PAW double counting = 30885.38308395 -30215.53775888 entropy T*S EENTRO = -0.06283553 eigenvalues EBANDS = -2641.87055817 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.23463323 eV energy without entropy = -445.17179770 energy(sigma->0) = -445.21368805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2384 total energy-change (2. order) :-0.3007245E+00 (-0.1048479E+01) number of electron 325.9999845 magnetization augmentation part 9.1422312 magnetization Broyden mixing: rms(total) = 0.43622E+00 rms(broyden)= 0.43409E+00 rms(prec ) = 0.46595E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1624 2.2643 0.9322 0.9322 0.5210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23355.69068186 -Hartree energ DENC = -38029.02952763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.96826970 PAW double counting = 33033.04662471 -32363.55656715 entropy T*S EENTRO = 0.00335112 eigenvalues EBANDS = -2611.54006457 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.53535774 eV energy without entropy = -445.53870887 energy(sigma->0) = -445.53647478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2167775E+00 (-0.8089902E-01) number of electron 325.9999847 magnetization augmentation part 9.1001453 magnetization Broyden mixing: rms(total) = 0.29076E+00 rms(broyden)= 0.29067E+00 rms(prec ) = 0.32399E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1584 2.3643 1.0428 1.0428 0.6710 0.6710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23355.69068186 -Hartree energ DENC = -38052.17885115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.95748899 PAW double counting = 34650.16419222 -33980.76273530 entropy T*S EENTRO = 0.00330186 eigenvalues EBANDS = -2590.07453293 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.31858023 eV energy without entropy = -445.32188210 energy(sigma->0) = -445.31968085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2216 total energy-change (2. order) : 0.2331786E+00 (-0.3474659E-01) number of electron 325.9999846 magnetization augmentation part 9.1051849 magnetization Broyden mixing: rms(total) = 0.19061E+00 rms(broyden)= 0.19055E+00 rms(prec ) = 0.21841E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1508 2.4568 1.1550 1.1550 0.7903 0.7903 0.5575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23355.69068186 -Hartree energ DENC = -38055.63341195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.16636981 PAW double counting = 34689.33385759 -34019.78050301 entropy T*S EENTRO = 0.01628859 eigenvalues EBANDS = -2586.76055875 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.08540166 eV energy without entropy = -445.10169025 energy(sigma->0) = -445.09083119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) : 0.7836086E-01 (-0.2332603E-01) number of electron 325.9999849 magnetization augmentation part 9.1849381 magnetization Broyden mixing: rms(total) = 0.84119E-01 rms(broyden)= 0.82644E-01 rms(prec ) = 0.88927E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1081 2.4887 1.3510 0.9647 0.9647 0.7244 0.7244 0.5387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23355.69068186 -Hartree energ DENC = -38058.05425320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.21387950 PAW double counting = 34648.74899949 -33979.08092695 entropy T*S EENTRO = -0.02911098 eigenvalues EBANDS = -2584.37818473 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.00704080 eV energy without entropy = -444.97792982 energy(sigma->0) = -444.99733714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.9034211E-02 (-0.6079055E-02) number of electron 325.9999848 magnetization augmentation part 9.1646622 magnetization Broyden mixing: rms(total) = 0.53842E-01 rms(broyden)= 0.53658E-01 rms(prec ) = 0.61748E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1034 2.4759 1.4175 0.9649 0.8980 0.8980 0.8449 0.8449 0.4831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23355.69068186 -Hartree energ DENC = -38060.27675526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37594213 PAW double counting = 34681.28508862 -34011.63001031 entropy T*S EENTRO = -0.01869650 eigenvalues EBANDS = -2582.32419977 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.01607501 eV energy without entropy = -444.99737851 energy(sigma->0) = -445.00984285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.2095611E-02 (-0.7471693E-03) number of electron 325.9999849 magnetization augmentation part 9.1784414 magnetization Broyden mixing: rms(total) = 0.33135E-01 rms(broyden)= 0.32897E-01 rms(prec ) = 0.35527E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2461 2.8574 2.4250 1.0866 1.0866 0.8005 0.8005 0.8488 0.8488 0.4610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23355.69068186 -Hartree energ DENC = -38061.66266129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41778566 PAW double counting = 34685.36788120 -34015.71961117 entropy T*S EENTRO = -0.02715532 eigenvalues EBANDS = -2580.96277455 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.01397940 eV energy without entropy = -444.98682408 energy(sigma->0) = -445.00492763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.4245981E-02 (-0.1569995E-02) number of electron 325.9999849 magnetization augmentation part 9.1695751 magnetization Broyden mixing: rms(total) = 0.20805E-01 rms(broyden)= 0.20768E-01 rms(prec ) = 0.22366E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2078 2.8629 2.4502 0.9312 0.9312 1.0569 1.0569 0.7596 0.7596 0.8016 0.4678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23355.69068186 -Hartree energ DENC = -38065.47693810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.60381690 PAW double counting = 34699.40608599 -34029.76381133 entropy T*S EENTRO = -0.02671878 eigenvalues EBANDS = -2577.33321613 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.01822538 eV energy without entropy = -444.99150660 energy(sigma->0) = -445.00931912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.5263471E-03 (-0.3478583E-03) number of electron 325.9999849 magnetization augmentation part 9.1760507 magnetization Broyden mixing: rms(total) = 0.13049E-01 rms(broyden)= 0.13045E-01 rms(prec ) = 0.14452E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1732 2.8249 2.4982 1.1172 1.1172 1.0324 1.0324 0.8954 0.7622 0.7622 0.4753 0.3873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23355.69068186 -Hartree energ DENC = -38065.32609700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.58775413 PAW double counting = 34673.04223511 -34003.38270340 entropy T*S EENTRO = -0.02645615 eigenvalues EBANDS = -2577.48604048 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.01875173 eV energy without entropy = -444.99229558 energy(sigma->0) = -445.00993301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.9664103E-03 (-0.1345884E-03) number of electron 325.9999849 magnetization augmentation part 9.1790526 magnetization Broyden mixing: rms(total) = 0.14555E-01 rms(broyden)= 0.14541E-01 rms(prec ) = 0.16814E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1377 2.8063 2.4187 1.1454 1.1454 1.0100 1.0100 0.7875 0.7122 0.7122 0.7187 0.7187 0.4676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23355.69068186 -Hartree energ DENC = -38065.34610966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.57886234 PAW double counting = 34653.00355083 -33983.34007546 entropy T*S EENTRO = -0.02714945 eigenvalues EBANDS = -2577.46135281 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.01971814 eV energy without entropy = -444.99256869 energy(sigma->0) = -445.01066832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) :-0.2387643E-03 (-0.2122825E-04) number of electron 325.9999849 magnetization augmentation part 9.1788759 magnetization Broyden mixing: rms(total) = 0.12221E-01 rms(broyden)= 0.12221E-01 rms(prec ) = 0.14303E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2000 2.6664 2.3573 1.5888 1.5888 0.9753 0.9753 1.0335 0.9299 0.9299 0.7633 0.7633 0.4654 0.5628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23355.69068186 -Hartree energ DENC = -38065.33044039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.57915149 PAW double counting = 34654.93210403 -33985.27055319 entropy T*S EENTRO = -0.02700407 eigenvalues EBANDS = -2577.47577083 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.01995690 eV energy without entropy = -444.99295283 energy(sigma->0) = -445.01095555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) :-0.2372066E-02 (-0.5721381E-04) number of electron 325.9999849 magnetization augmentation part 9.1716887 magnetization Broyden mixing: rms(total) = 0.97417E-02 rms(broyden)= 0.95873E-02 rms(prec ) = 0.11353E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2319 3.2385 2.6322 2.0620 1.1361 1.1361 0.8661 0.8661 0.9840 0.9840 0.7393 0.7393 0.8010 0.4642 0.5982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23355.69068186 -Hartree energ DENC = -38065.64698531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.59561485 PAW double counting = 34653.11142046 -33983.45981811 entropy T*S EENTRO = -0.02501888 eigenvalues EBANDS = -2577.17009804 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.02232897 eV energy without entropy = -444.99731009 energy(sigma->0) = -445.01398934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.1187206E-02 (-0.4786568E-04) number of electron 325.9999849 magnetization augmentation part 9.1720435 magnetization Broyden mixing: rms(total) = 0.56831E-02 rms(broyden)= 0.56798E-02 rms(prec ) = 0.63821E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2352 3.4279 2.5538 1.8538 1.2976 1.2976 0.9933 0.9933 0.7608 0.7608 0.8999 0.8999 0.8555 0.8555 0.4646 0.6137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23355.69068186 -Hartree energ DENC = -38065.96262412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.60592106 PAW double counting = 34652.18121903 -33982.53337261 entropy T*S EENTRO = -0.02574174 eigenvalues EBANDS = -2576.86147387 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.02351618 eV energy without entropy = -444.99777444 energy(sigma->0) = -445.01493560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.5024206E-03 (-0.2235370E-04) number of electron 325.9999849 magnetization augmentation part 9.1748636 magnetization Broyden mixing: rms(total) = 0.31161E-02 rms(broyden)= 0.30530E-02 rms(prec ) = 0.38607E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3149 4.0111 2.6918 2.2930 1.2739 1.2739 1.0146 1.0146 1.1403 1.1403 0.9216 0.7580 0.7580 0.8422 0.8422 0.4645 0.5977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23355.69068186 -Hartree energ DENC = -38066.01135557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.60689800 PAW double counting = 34651.33402389 -33981.68226942 entropy T*S EENTRO = -0.02643451 eigenvalues EBANDS = -2576.81743705 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.02401860 eV energy without entropy = -444.99758408 energy(sigma->0) = -445.01520709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.8025234E-03 (-0.1988194E-04) number of electron 325.9999849 magnetization augmentation part 9.1753423 magnetization Broyden mixing: rms(total) = 0.31592E-02 rms(broyden)= 0.31577E-02 rms(prec ) = 0.36273E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3136 4.1152 2.7243 2.4504 1.3663 1.3663 0.9975 0.9975 1.0792 1.0792 0.9319 0.9319 0.7554 0.7554 0.8559 0.8559 0.4645 0.6045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23355.69068186 -Hartree energ DENC = -38065.97270743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.60826518 PAW double counting = 34653.67797939 -33984.02601944 entropy T*S EENTRO = -0.02636485 eigenvalues EBANDS = -2576.85853004 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.02482112 eV energy without entropy = -444.99845627 energy(sigma->0) = -445.01603284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1456 total energy-change (2. order) :-0.2057294E-03 (-0.2961263E-05) number of electron 325.9999849 magnetization augmentation part 9.1748492 magnetization Broyden mixing: rms(total) = 0.22579E-02 rms(broyden)= 0.22570E-02 rms(prec ) = 0.26019E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3708 4.8705 2.9640 2.5355 1.4034 1.4034 1.0436 1.0436 1.2462 0.9685 0.9685 0.9951 0.9951 0.7525 0.7525 0.8334 0.8334 0.4645 0.6013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23355.69068186 -Hartree energ DENC = -38065.91029897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.60788832 PAW double counting = 34656.28499957 -33986.63397653 entropy T*S EENTRO = -0.02629273 eigenvalues EBANDS = -2576.91990258 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.02502685 eV energy without entropy = -444.99873412 energy(sigma->0) = -445.01626261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1655818E-03 (-0.4398492E-05) number of electron 325.9999849 magnetization augmentation part 9.1741953 magnetization Broyden mixing: rms(total) = 0.96980E-03 rms(broyden)= 0.94122E-03 rms(prec ) = 0.10509E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4423 6.1692 2.9724 2.5275 1.6701 1.6701 1.0426 1.0426 1.2224 1.2224 0.9879 0.9879 0.7546 0.7546 0.8706 0.8706 0.4645 0.7850 0.7850 0.6039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23355.69068186 -Hartree energ DENC = -38065.79557966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.60660709 PAW double counting = 34657.85414910 -33988.20331978 entropy T*S EENTRO = -0.02602458 eigenvalues EBANDS = -2577.03358066 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.02519243 eV energy without entropy = -444.99916785 energy(sigma->0) = -445.01651757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1240 total energy-change (2. order) :-0.5142347E-04 (-0.1507970E-05) number of electron 325.9999849 magnetization augmentation part 9.1741702 magnetization Broyden mixing: rms(total) = 0.63544E-03 rms(broyden)= 0.63520E-03 rms(prec ) = 0.68570E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4599 6.5483 2.8210 2.6335 1.7549 1.7549 1.3167 1.3167 1.0530 1.0530 1.0082 1.0082 0.7545 0.7545 0.4645 0.8338 0.8338 0.9543 0.8654 0.8654 0.6022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23355.69068186 -Hartree energ DENC = -38065.74916360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.60648149 PAW double counting = 34657.16272931 -33987.51180998 entropy T*S EENTRO = -0.02607661 eigenvalues EBANDS = -2577.07996053 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.02524386 eV energy without entropy = -444.99916724 energy(sigma->0) = -445.01655165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.2556313E-04 (-0.3599239E-06) number of electron 325.9999849 magnetization augmentation part 9.1743001 magnetization Broyden mixing: rms(total) = 0.29875E-03 rms(broyden)= 0.29796E-03 rms(prec ) = 0.34474E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5039 7.1163 3.1443 2.6124 2.4014 1.4054 1.4054 1.0595 1.0595 1.1634 1.1634 1.0417 1.0417 1.0218 0.7543 0.7543 0.8666 0.8666 0.8183 0.8183 0.4645 0.6025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23355.69068186 -Hartree energ DENC = -38065.67904758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.60546745 PAW double counting = 34656.37399184 -33986.72212955 entropy T*S EENTRO = -0.02610099 eigenvalues EBANDS = -2577.15000665 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.02526942 eV energy without entropy = -444.99916843 energy(sigma->0) = -445.01656909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.1938056E-04 (-0.2401485E-06) number of electron 325.9999849 magnetization augmentation part 9.1741619 magnetization Broyden mixing: rms(total) = 0.33428E-03 rms(broyden)= 0.33248E-03 rms(prec ) = 0.38819E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5061 7.2764 3.2075 2.5963 2.2919 1.6261 1.6261 1.0553 1.0553 1.2643 1.2643 1.0467 1.0467 0.4645 0.7546 0.7546 0.8553 0.8553 0.9050 0.9050 0.8986 0.7808 0.6025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23355.69068186 -Hartree energ DENC = -38065.60493241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.60432069 PAW double counting = 34655.77171560 -33986.11916313 entropy T*S EENTRO = -0.02605294 eigenvalues EBANDS = -2577.22373268 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.02528880 eV energy without entropy = -444.99923586 energy(sigma->0) = -445.01660449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.7231236E-05 (-0.9221765E-07) number of electron 325.9999849 magnetization augmentation part 9.1741619 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23355.69068186 -Hartree energ DENC = -38065.57795263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.60378372 PAW double counting = 34655.58960110 -33985.93691581 entropy T*S EENTRO = -0.02609924 eigenvalues EBANDS = -2577.25026924 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.02529603 eV energy without entropy = -444.99919679 energy(sigma->0) = -445.01659628 -------------------------------------------------------------------------------------------------------- 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 -89.4345 2 -89.4681 3 -89.4354 4 -89.4529 5 -89.6892 6 -89.6525 7 -89.3285 8 -89.7932 9 -89.3375 10 -89.7862 11 -91.4776 12 -89.4112 13 -89.4498 14 -89.4268 15 -89.5125 16 -89.5991 17 -89.6507 18 -89.4237 19 -89.7799 20 -89.4463 21 -89.7910 22 -89.4326 23 -89.4953 24 -89.4354 25 -89.4392 26 -89.8296 27 -89.6367 28 -89.2924 29 -89.7975 30 -89.3263 31 -89.7879 32 -89.4193 33 -89.4525 34 -89.4183 35 -89.4949 36 -89.5457 37 -89.8211 38 -89.4728 39 -89.7797 40 -89.4852 41 -89.7910 42 -91.2665 43 -76.7675 44 -76.5200 45 -76.5977 46 -76.5980 47 -76.4261 48 -76.5036 49 -76.5977 50 -76.6001 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6.49406 11.62241 0.71994 0.082916 -0.025933 -0.027270 6.47767 5.81639 4.79026 0.000437 0.004409 -0.004945 0.76142 11.61208 2.07792 0.011395 0.018137 -0.006913 0.72894 5.79711 3.40287 0.001248 0.007700 0.003012 2.46129 16.66744 5.65589 -0.077428 -0.716810 0.310389 6.50876 7.79869 6.12272 -0.001547 -0.002264 0.012090 6.50829 9.73227 10.17873 0.000526 -0.021617 -0.050611 0.75934 7.82010 7.52141 0.002335 -0.010024 -0.019482 0.76597 9.80196 8.80843 -0.002927 0.014824 0.081913 6.50617 13.60483 10.28155 0.171809 0.009532 -0.043134 0.76419 13.75031 8.93643 0.041037 -1.045628 0.293576 6.51981 11.75251 6.08676 0.002936 0.010684 0.032145 6.47820 5.79684 10.21394 -0.003014 0.007984 -0.003656 0.76408 11.77784 7.48506 0.010340 0.333953 0.155843 0.73160 5.82373 8.83224 -0.000128 -0.007033 0.013202 2.67449 7.78866 0.68366 0.002468 0.004708 0.006423 2.67839 9.74698 4.80748 0.000280 0.063942 -0.025077 4.59041 7.79318 2.08607 0.002459 -0.011283 -0.004701 4.59819 9.71821 3.44746 -0.002070 -0.036168 0.042131 2.70715 13.67670 4.68962 0.088046 -0.215165 -0.144644 4.65282 13.66205 3.35886 -0.046883 0.007534 0.125943 2.70130 11.62167 0.73667 -0.048542 -0.018226 -0.011133 2.64502 5.80952 4.78819 -0.001018 0.013343 -0.002039 4.60700 11.64461 2.12846 0.009302 -0.015626 -0.107616 4.56174 5.80549 3.40364 0.001249 0.011893 -0.001191 2.67195 7.79228 6.12160 0.004911 0.015899 0.002628 2.68422 9.73431 10.18508 -0.001954 0.001133 -0.042644 4.59000 7.80715 7.51332 0.000770 0.004317 -0.002959 4.59542 9.78479 8.80158 -0.000215 -0.003199 0.054403 2.68369 13.59772 10.30058 -0.172571 -0.105034 0.041134 4.58631 13.66627 8.94506 -0.074758 -0.081149 -0.117364 2.68719 11.73682 6.10177 -0.037772 0.157948 -0.012164 2.64675 5.79676 10.21577 0.001014 0.005330 -0.003437 4.60629 11.77016 7.49224 -0.008052 -0.037325 0.006949 4.56195 5.81512 8.83134 -0.002031 0.003140 0.004654 4.63975 16.69893 8.04986 -0.099593 -0.211108 -0.131272 2.74668 15.07166 5.59887 -0.338490 -0.043314 0.235209 0.85737 14.93783 2.28569 -0.001175 0.060920 -0.027428 2.56198 4.50717 5.85991 0.004797 -0.003170 0.002689 0.64369 4.48654 2.34073 0.005461 -0.006252 0.000736 2.78705 14.91832 0.50167 0.041100 0.074773 0.052974 1.00082 15.25115 8.36148 0.325915 0.670517 -0.382809 2.56064 4.48977 0.44488 0.005405 -0.003355 -0.001718 0.64639 4.53822 7.74039 0.005431 -0.007028 0.000839 6.57738 15.02094 5.76779 0.100920 0.190912 0.125045 4.70111 14.96967 2.30154 0.049627 0.020907 -0.059800 6.39188 4.51579 5.86394 0.004396 -0.009005 0.001502 4.47828 4.49610 2.34002 0.004306 -0.005511 -0.000114 6.60894 14.93530 0.47363 -0.061033 0.081534 0.061000 4.54217 15.07765 8.05470 0.134951 0.394902 0.031872 6.39306 4.49040 0.44360 0.006794 -0.002415 -0.003667 4.47670 4.52608 7.74375 0.006554 -0.008017 0.001188 0.09739 15.03324 1.62729 -0.021977 -0.023739 -0.006055 7.15221 4.43496 6.51665 0.000596 0.007512 0.000419 1.40272 4.39943 1.68890 -0.001278 0.006747 -0.000848 2.01621 15.03326 1.14406 0.021239 -0.003885 -0.005869 0.47100 15.79650 7.75630 -0.246519 -0.100606 0.096690 7.15173 4.40292 1.09596 -0.001474 0.005316 -0.000219 1.40899 4.44750 7.09169 -0.001003 0.005445 -0.001925 7.25360 15.72586 5.68971 -0.221372 -0.033849 -0.107883 3.94041 15.04729 1.63656 -0.023803 -0.028258 0.057534 3.32124 4.42368 6.51310 0.002384 0.010812 -0.000380 5.23674 4.40738 1.68769 -0.000775 0.009297 0.000069 5.85024 15.03795 1.12978 -0.044624 0.045251 0.049809 3.31983 4.40443 1.09678 -0.002642 0.006195 0.000815 5.23827 4.44134 7.09280 -0.000206 0.003884 -0.001097 3.33966 19.00971 7.07191 -0.031485 0.382426 0.125158 3.56885 17.34671 6.80838 0.268334 0.646897 -0.674937 6.13813 17.19979 7.79514 -0.395671 -0.103257 0.053671 2.41109 17.11950 4.13840 -0.117872 0.547652 0.093549 4.18090 17.25149 9.48000 0.065950 -0.021998 -0.443097 0.92987 16.92960 6.21999 0.853724 -0.016362 -0.423156 3.32030 19.96912 7.19745 -0.086415 -0.076951 0.044099 4.48590 17.93895 5.51464 -0.105514 -0.508501 0.728862 ----------------------------------------------------------------------------------- total drift: 0.053320 -0.025150 0.043206 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.0252960300 eV energy without entropy= -444.9991967939 energy(sigma->0) = -445.01659628 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.929 0.061 1.713 3 0.724 0.926 0.057 1.707 4 0.723 0.932 0.062 1.717 5 0.704 0.925 0.162 1.791 6 0.708 0.931 0.152 1.790 7 0.724 0.942 0.060 1.726 8 0.706 0.915 0.148 1.769 9 0.724 0.941 0.060 1.725 10 0.706 0.917 0.148 1.771 11 0.621 0.925 0.464 2.009 12 0.724 0.928 0.057 1.710 13 0.723 0.931 0.062 1.715 14 0.725 0.925 0.057 1.707 15 0.723 0.920 0.060 1.703 16 0.710 0.934 0.152 1.795 17 0.705 0.925 0.176 1.806 18 0.724 0.925 0.057 1.705 19 0.706 0.917 0.148 1.772 20 0.725 0.912 0.054 1.691 21 0.706 0.916 0.148 1.770 22 0.724 0.926 0.057 1.707 23 0.723 0.926 0.061 1.710 24 0.724 0.926 0.057 1.707 25 0.723 0.935 0.063 1.720 26 0.706 0.912 0.158 1.776 27 0.709 0.925 0.152 1.785 28 0.725 0.943 0.060 1.727 29 0.706 0.915 0.148 1.769 30 0.725 0.942 0.060 1.726 31 0.706 0.916 0.148 1.770 32 0.724 0.927 0.057 1.709 33 0.723 0.929 0.062 1.713 34 0.725 0.926 0.057 1.708 35 0.723 0.923 0.060 1.706 36 0.710 0.934 0.152 1.795 37 0.706 0.919 0.158 1.782 38 0.723 0.920 0.056 1.700 39 0.706 0.917 0.148 1.772 40 0.723 0.920 0.056 1.699 41 0.706 0.915 0.148 1.770 42 0.620 0.933 0.471 2.024 43 1.237 2.972 0.005 4.214 44 1.247 2.936 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.247 2.937 0.009 4.193 48 1.241 2.964 0.010 4.215 49 1.247 2.931 0.009 4.187 50 1.247 2.933 0.009 4.188 51 1.245 2.942 0.010 4.197 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 1.248 2.935 0.009 4.192 56 1.237 2.966 0.005 4.208 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 0.149 0.006 0.000 0.155 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.148 0.006 0.000 0.154 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 0.136 0.007 0.001 0.144 74 1.009 2.022 0.010 3.041 75 1.475 3.746 0.006 5.226 76 1.476 3.748 0.006 5.230 77 1.476 3.741 0.006 5.223 78 1.473 3.743 0.005 5.221 79 1.471 3.746 0.007 5.224 80 1.499 3.594 0.004 5.097 -------------------------------------------------- tot 61.81 110.34 4.98 177.13 total amount of memory used by VASP MPI-rank0 810218. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9203. 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): 797.910 User time (sec): 796.110 System time (sec): 1.800 Elapsed time (sec): 797.992 Maximum memory used (kb): 1603960. Average memory used (kb): N/A Minor page faults: 167278 Major page faults: 0 Voluntary context switches: 8607