vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 10:54:38 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 24 2.38 3 2.38 19 2.38 2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36 3 0.099 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38 4 0.099 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.36 5 0.860 0.543 0.438- 51 1.65 6 2.36 27 2.37 18 2.38 6 0.103 0.538 0.306- 44 1.68 9 2.35 26 2.35 5 2.36 7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.343 0.659 0.520- 76 1.62 78 1.71 43 1.71 74 1.74 80 1.84 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36 14 0.100 0.309 0.695- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.38 16 0.852 0.537 0.950- 55 1.67 7 2.35 17 2.37 37 2.39 17 0.103 0.541 0.823- 48 1.66 16 2.37 20 2.38 36 2.38 18 0.851 0.464 0.560- 2 2.36 20 2.38 40 2.38 5 2.38 19 0.846 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.101 0.466 0.690- 18 2.38 38 2.38 17 2.38 15 2.38 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.350 0.385 0.443- 32 2.35 25 2.35 4 2.36 38 2.36 24 0.599 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.600 0.384 0.318- 30 2.34 23 2.35 2 2.35 24 2.36 26 0.350 0.540 0.434- 43 1.65 6 2.35 27 2.37 38 2.38 27 0.607 0.542 0.313- 52 1.68 26 2.37 5 2.37 30 2.38 28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.36 30 2.37 29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.602 0.461 0.200- 25 2.34 7 2.37 28 2.37 27 2.38 31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38 32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.309 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38 36 0.353 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.38 37 0.601 0.541 0.820- 56 1.63 36 2.38 40 2.39 16 2.39 38 0.351 0.463 0.561- 23 2.36 40 2.38 26 2.38 20 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.691- 38 2.38 35 2.38 18 2.38 37 2.39 41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.598 0.661 0.744- 75 1.59 77 1.59 56 1.64 74 1.70 43 0.334 0.592 0.526- 26 1.65 11 1.71 44 0.113 0.590 0.209- 59 1.01 6 1.68 45 0.335 0.178 0.540- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.590 0.047- 62 1.02 36 1.67 48 0.111 0.604 0.777- 63 0.97 17 1.66 49 0.335 0.178 0.041- 71 1.00 39 1.69 50 0.085 0.180 0.714- 65 1.01 21 1.69 51 0.869 0.592 0.538- 66 0.99 5 1.65 52 0.617 0.591 0.209- 67 1.01 27 1.68 53 0.834 0.179 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.02 16 1.67 56 0.595 0.596 0.743- 37 1.63 42 1.64 57 0.835 0.178 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.714- 72 1.01 41 1.69 59 0.013 0.594 0.149- 44 1.01 60 0.934 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.107- 47 1.02 63 0.095 0.627 0.708- 48 0.97 64 0.934 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.952 0.622 0.533- 51 0.99 67 0.515 0.595 0.150- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.763 0.594 0.105- 55 1.02 71 0.434 0.174 0.101- 49 1.00 72 0.684 0.176 0.654- 58 1.01 73 0.443 0.751 0.647- 79 0.97 74 0.450 0.688 0.644- 42 1.70 11 1.74 75 0.794 0.680 0.721- 42 1.59 76 0.278 0.681 0.387- 11 1.62 77 0.542 0.681 0.878- 42 1.59 78 0.138 0.664 0.582- 11 1.71 79 0.435 0.789 0.662- 73 0.97 80 0.564 0.676 0.468- 11 1.84 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) 0.849355740 0.307878580 0.062544100 0.849975660 0.385328820 0.444346080 0.099278950 0.307593570 0.192394150 0.099487420 0.383581960 0.317598500 0.859943420 0.542665600 0.438156710 0.102878080 0.537647360 0.305515320 0.847111460 0.459130030 0.066576530 0.845719060 0.229957160 0.442175050 0.099294270 0.458636730 0.192016420 0.095453460 0.229176610 0.313731920 0.342751620 0.659071170 0.520249580 0.849945510 0.308210280 0.565072190 0.849321320 0.384608100 0.938988880 0.099588010 0.309445630 0.694565760 0.100564870 0.388014670 0.813041080 0.852026580 0.537461650 0.950319730 0.103059350 0.541060650 0.822772600 0.851229920 0.464397620 0.560381890 0.845709570 0.229192050 0.942499530 0.100913750 0.466156440 0.690420520 0.095871350 0.230366320 0.814985990 0.349406540 0.307909780 0.062690630 0.350078780 0.384686430 0.443420310 0.599442920 0.308116930 0.192367660 0.600486800 0.384175530 0.317846260 0.350056470 0.539677590 0.434015500 0.606825080 0.541845630 0.312980670 0.353791150 0.458905230 0.068750050 0.345335230 0.229590940 0.442032760 0.601820260 0.461339570 0.199651670 0.595611110 0.229640080 0.313975150 0.348883810 0.307799670 0.564876690 0.351263760 0.384743860 0.939595850 0.599320240 0.308627930 0.693395430 0.600179350 0.386745810 0.812059830 0.353357710 0.537078720 0.952797840 0.600744180 0.541173120 0.820042230 0.351399880 0.463134890 0.561091390 0.345870230 0.229220600 0.942659490 0.601332120 0.464910700 0.690731510 0.595682420 0.229949290 0.814722130 0.597775110 0.661288180 0.743959050 0.334484230 0.591607400 0.525824050 0.113121430 0.589575450 0.209068710 0.334625270 0.178038510 0.540414720 0.084356050 0.177424840 0.215949090 0.363391180 0.589503850 0.046550650 0.111071820 0.603700400 0.777456540 0.334635660 0.177704400 0.041057670 0.084815910 0.179792710 0.713965980 0.869076700 0.591821640 0.537848360 0.616831350 0.591175280 0.209313500 0.834386980 0.178529220 0.540869900 0.584803570 0.177979080 0.215900060 0.862108920 0.590115300 0.043515390 0.594696570 0.596453630 0.742624450 0.834661800 0.177685980 0.040911260 0.584533070 0.179132970 0.714364920 0.012966290 0.594221140 0.149268860 0.933561770 0.175271590 0.601075500 0.183355150 0.173897530 0.155820180 0.263021040 0.594046810 0.106948690 0.094881200 0.627095970 0.707539940 0.933638980 0.174086560 0.101060780 0.184320420 0.175991690 0.654171660 0.952091580 0.621515780 0.533203220 0.514884900 0.595344290 0.150422200 0.433623110 0.174712450 0.600709750 0.683782640 0.174370960 0.155767490 0.763199840 0.594166160 0.105466490 0.433663500 0.174209230 0.101183710 0.683875210 0.175638030 0.654327410 0.442794110 0.751047680 0.647055810 0.450393970 0.687833280 0.644303740 0.793694620 0.679889820 0.721004030 0.278437840 0.681318390 0.387474300 0.542187110 0.680536160 0.878375880 0.138497590 0.664082560 0.581744430 0.435485310 0.788604170 0.661836330 0.563943470 0.676171990 0.467841060 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) 0.84935574 0.30787858 0.06254410 0.84997566 0.38532882 0.44434608 0.09927895 0.30759357 0.19239415 0.09948742 0.38358196 0.31759850 0.85994342 0.54266560 0.43815671 0.10287808 0.53764736 0.30551532 0.84711146 0.45913003 0.06657653 0.84571906 0.22995716 0.44217505 0.09929427 0.45863673 0.19201642 0.09545346 0.22917661 0.31373192 0.34275162 0.65907117 0.52024958 0.84994551 0.30821028 0.56507219 0.84932132 0.38460810 0.93898888 0.09958801 0.30944563 0.69456576 0.10056487 0.38801467 0.81304108 0.85202658 0.53746165 0.95031973 0.10305935 0.54106065 0.82277260 0.85122992 0.46439762 0.56038189 0.84570957 0.22919205 0.94249953 0.10091375 0.46615644 0.69042052 0.09587135 0.23036632 0.81498599 0.34940654 0.30790978 0.06269063 0.35007878 0.38468643 0.44342031 0.59944292 0.30811693 0.19236766 0.60048680 0.38417553 0.31784626 0.35005647 0.53967759 0.43401550 0.60682508 0.54184563 0.31298067 0.35379115 0.45890523 0.06875005 0.34533523 0.22959094 0.44203276 0.60182026 0.46133957 0.19965167 0.59561111 0.22964008 0.31397515 0.34888381 0.30779967 0.56487669 0.35126376 0.38474386 0.93959585 0.59932024 0.30862793 0.69339543 0.60017935 0.38674581 0.81205983 0.35335771 0.53707872 0.95279784 0.60074418 0.54117312 0.82004223 0.35139988 0.46313489 0.56109139 0.34587023 0.22922060 0.94265949 0.60133212 0.46491070 0.69073151 0.59568242 0.22994929 0.81472213 0.59777511 0.66128818 0.74395905 0.33448423 0.59160740 0.52582405 0.11312143 0.58957545 0.20906871 0.33462527 0.17803851 0.54041472 0.08435605 0.17742484 0.21594909 0.36339118 0.58950385 0.04655065 0.11107182 0.60370040 0.77745654 0.33463566 0.17770440 0.04105767 0.08481591 0.17979271 0.71396598 0.86907670 0.59182164 0.53784836 0.61683135 0.59117528 0.20931350 0.83438698 0.17852922 0.54086990 0.58480357 0.17797908 0.21590006 0.86210892 0.59011530 0.04351539 0.59469657 0.59645363 0.74262445 0.83466180 0.17768598 0.04091126 0.58453307 0.17913297 0.71436492 0.01296629 0.59422114 0.14926886 0.93356177 0.17527159 0.60107550 0.18335515 0.17389753 0.15582018 0.26302104 0.59404681 0.10694869 0.09488120 0.62709597 0.70753994 0.93363898 0.17408656 0.10106078 0.18432042 0.17599169 0.65417166 0.95209158 0.62151578 0.53320322 0.51488490 0.59534429 0.15042220 0.43362311 0.17471245 0.60070975 0.68378264 0.17437096 0.15576749 0.76319984 0.59416616 0.10546649 0.43366350 0.17420923 0.10118371 0.68387521 0.17563803 0.65432741 0.44279411 0.75104768 0.64705581 0.45039397 0.68783328 0.64430374 0.79369462 0.67988982 0.72100403 0.27843784 0.68131839 0.38747430 0.54218711 0.68053616 0.87837588 0.13849759 0.66408256 0.58174443 0.43548531 0.78860417 0.66183633 0.56394347 0.67617199 0.46784106 position of ions in cartesian coordinates (Angst): 6.50869797 7.79739449 0.67780667 6.51344848 9.75891476 4.81549400 0.76078452 7.79017627 2.08502543 0.76238205 9.71467344 3.44189752 6.58983242 13.74365752 4.74841819 0.78836501 13.61656457 3.31094896 6.49149983 11.62801897 0.72150717 6.48082973 5.82394103 4.79196598 0.76090192 11.61552555 2.08093187 0.73146941 5.80417266 3.39999439 2.62653994 16.69176827 5.63807996 6.51321744 7.80579519 6.12383424 6.50843421 9.74066166 10.17606663 0.76315288 7.83708191 7.52718973 0.77063866 9.82693714 8.81113757 6.52916489 13.61186124 10.29886200 0.78975410 13.70301023 8.91660059 6.52306000 11.76142700 6.07300424 6.48075701 5.80456370 10.21411246 0.77331216 11.80597123 7.48226668 0.73467174 5.83430349 8.83221507 2.67753726 7.79818467 0.67939466 2.68268870 9.74264546 4.80546119 4.59359104 7.80343099 2.08473835 4.60159040 9.72970631 3.44458256 2.68251774 13.66798258 4.70353882 4.65016127 13.72289079 3.39185290 2.71113696 11.62232564 0.74506217 2.64633840 5.81466606 4.79042395 4.61180883 11.68397822 2.16367706 4.56422750 5.81591059 3.40263033 2.67353152 7.79539600 6.12171556 2.69176932 9.74409995 10.18264452 4.59265093 7.81637268 7.51450656 4.59923438 9.79480173 8.80050351 2.70781547 13.60216308 10.32571792 4.60356273 13.70585867 8.88701086 2.69281242 11.72944685 6.08069328 2.65043816 5.80528676 10.21584598 4.60806817 11.77442137 7.48563696 4.56477395 5.82374171 8.82935555 4.58081045 16.74791670 8.06247765 2.56318610 14.98316733 5.69849194 0.86686083 14.93170576 2.26573197 2.56426691 4.50903891 5.85661483 0.64642885 4.49349698 2.34029644 2.78470295 14.92989241 0.50448150 0.85115446 15.28943707 8.42549866 2.56434653 4.50057718 0.44495264 0.64995280 4.55346613 7.73743496 6.65982166 14.98859322 5.82880252 4.72684032 14.97222338 2.26838482 6.39399087 4.52146673 5.86154773 4.48140824 4.50753378 2.33976508 6.60642686 14.94537811 0.47158760 4.55721929 15.10590392 8.04801425 6.39609684 4.50011067 0.44336596 4.47933537 4.53675742 7.74175837 0.09936198 15.04936344 1.61766545 7.15397720 4.43896334 6.51401147 1.40506885 4.40416362 1.68866380 2.01555653 15.04494832 1.15903076 0.72708412 15.88195796 7.66779429 7.15456887 4.40895104 1.09522195 1.41246581 4.45720074 7.08942836 7.29597299 15.74063295 5.77846193 3.94561448 15.07780856 1.63016449 3.32289725 4.42480245 6.51004775 5.23989475 4.41615381 1.68809279 5.84847669 15.04797100 1.14296777 3.32320677 4.41205780 1.09655417 5.24060412 4.44824388 7.09111627 3.39317554 19.02118375 7.01231205 3.45141403 17.42020322 6.98248715 6.08216124 17.21902556 7.81370813 2.13369701 17.25520581 4.19915973 4.15483404 17.23539490 9.51918779 1.06132088 16.81868773 6.30451564 3.33716748 19.97234693 7.17249239 4.32155520 17.12486705 5.07011521 -------------------------------------------------------------------------------------------------------- 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 810213. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9198. 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 2353 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 : 1696 total energy-change (2. order) : 0.2101126E+04 (-0.1160183E+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 = 23898.04439100 -Hartree energ DENC = -38077.52486158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.06507167 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00280764 eigenvalues EBANDS = -529.54881914 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2101.12594248 eV energy without entropy = 2101.12313484 energy(sigma->0) = 2101.12500660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2240736E+04 (-0.2151289E+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 = 23898.04439100 -Hartree energ DENC = -38077.52486158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.06507167 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01208447 eigenvalues EBANDS = -2770.29388283 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.60984439 eV energy without entropy = -139.62192886 energy(sigma->0) = -139.61387254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.3260582E+03 (-0.3226078E+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 = 23898.04439100 -Hartree energ DENC = -38077.52486158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.06507167 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02252709 eigenvalues EBANDS = -3096.31751626 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -465.66808937 eV energy without entropy = -465.64556228 energy(sigma->0) = -465.66058034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1256926E+02 (-0.1251853E+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 = 23898.04439100 -Hartree energ DENC = -38077.52486158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.06507167 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02229044 eigenvalues EBANDS = -3108.88700951 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.23734597 eV energy without entropy = -478.21505553 energy(sigma->0) = -478.22991582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4878737E+00 (-0.4876502E+00) number of electron 325.9999834 magnetization augmentation part 12.2199794 magnetization Broyden mixing: rms(total) = 0.42607E+01 rms(broyden)= 0.42573E+01 rms(prec ) = 0.44507E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23898.04439100 -Hartree energ DENC = -38077.52486158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.06507167 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02234879 eigenvalues EBANDS = -3109.37482484 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.72521965 eV energy without entropy = -478.70287086 energy(sigma->0) = -478.71777006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.3100140E+02 (-0.1449919E+02) number of electron 325.9999859 magnetization augmentation part 9.3959619 magnetization Broyden mixing: rms(total) = 0.26941E+01 rms(broyden)= 0.26919E+01 rms(prec ) = 0.27492E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9024 0.9024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23898.04439100 -Hartree energ DENC = -38482.91119989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.39525467 PAW double counting = 19844.34033873 -19175.38969691 entropy T*S EENTRO = 0.02256964 eigenvalues EBANDS = -2693.10735549 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.72382406 eV energy without entropy = -447.74639369 energy(sigma->0) = -447.73134727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) : 0.5908281E+00 (-0.2764961E+01) number of electron 325.9999842 magnetization augmentation part 9.1132547 magnetization Broyden mixing: rms(total) = 0.13391E+01 rms(broyden)= 0.13369E+01 rms(prec ) = 0.14071E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9994 1.1900 0.8088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23898.04439100 -Hartree energ DENC = -38529.32222933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.22611798 PAW double counting = 26727.81171316 -26058.76740907 entropy T*S EENTRO = -0.00805780 eigenvalues EBANDS = -2649.99939611 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.13299598 eV energy without entropy = -447.12493818 energy(sigma->0) = -447.13031005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2456 total energy-change (2. order) :-0.1648280E+00 (-0.7513247E+00) number of electron 325.9999860 magnetization augmentation part 8.9803041 magnetization Broyden mixing: rms(total) = 0.98223E+00 rms(broyden)= 0.97914E+00 rms(prec ) = 0.10529E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0224 1.2821 1.2821 0.5029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23898.04439100 -Hartree energ DENC = -38537.28475911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.87733588 PAW double counting = 30626.36813879 -29957.03838198 entropy T*S EENTRO = 0.02104825 eigenvalues EBANDS = -2645.16747101 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.29782398 eV energy without entropy = -447.31887224 energy(sigma->0) = -447.30484007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) : 0.1873268E+01 (-0.1973877E+00) number of electron 325.9999857 magnetization augmentation part 9.2060769 magnetization Broyden mixing: rms(total) = 0.35122E+00 rms(broyden)= 0.35067E+00 rms(prec ) = 0.36692E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1852 2.1808 1.0210 1.0210 0.5181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23898.04439100 -Hartree energ DENC = -38550.48108454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.11942678 PAW double counting = 32651.99165688 -31982.40993584 entropy T*S EENTRO = -0.05238937 eigenvalues EBANDS = -2631.51849465 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.42455552 eV energy without entropy = -445.37216615 energy(sigma->0) = -445.40709240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1658119E+00 (-0.2586047E+00) number of electron 325.9999843 magnetization augmentation part 9.4454895 magnetization Broyden mixing: rms(total) = 0.58999E+00 rms(broyden)= 0.58674E+00 rms(prec ) = 0.66622E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0586 2.2970 0.9760 0.9760 0.5219 0.5219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23898.04439100 -Hartree energ DENC = -38581.16139912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.72868684 PAW double counting = 34468.71190138 -33799.14691474 entropy T*S EENTRO = -0.01131483 eigenvalues EBANDS = -2603.63759211 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.59036739 eV energy without entropy = -445.57905255 energy(sigma->0) = -445.58659577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2320 total energy-change (2. order) : 0.3724360E-02 (-0.5343744E+00) number of electron 325.9999858 magnetization augmentation part 9.0808902 magnetization Broyden mixing: rms(total) = 0.44901E+00 rms(broyden)= 0.44271E+00 rms(prec ) = 0.50966E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0165 2.3023 1.0809 1.0809 0.7386 0.4481 0.4481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23898.04439100 -Hartree energ DENC = -38586.05973657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39830831 PAW double counting = 34822.77055790 -34153.36382199 entropy T*S EENTRO = -0.01033328 eigenvalues EBANDS = -2599.24788261 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58664303 eV energy without entropy = -445.57630975 energy(sigma->0) = -445.58319860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.7847552E-01 (-0.3257865E+00) number of electron 325.9999845 magnetization augmentation part 9.3401364 magnetization Broyden mixing: rms(total) = 0.43909E+00 rms(broyden)= 0.43480E+00 rms(prec ) = 0.49847E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0699 2.3459 1.5061 0.9418 0.9418 0.9628 0.3955 0.3955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23898.04439100 -Hartree energ DENC = -38588.68365989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37663359 PAW double counting = 34694.58651413 -34025.09806280 entropy T*S EENTRO = -0.03687483 eigenvalues EBANDS = -2596.57898291 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.50816750 eV energy without entropy = -445.47129267 energy(sigma->0) = -445.49587589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2352 total energy-change (2. order) : 0.8780457E-01 (-0.1457624E+00) number of electron 325.9999856 magnetization augmentation part 9.1551238 magnetization Broyden mixing: rms(total) = 0.17222E+00 rms(broyden)= 0.16693E+00 rms(prec ) = 0.19076E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0978 2.4645 2.2078 0.9448 0.9448 0.7619 0.5748 0.5748 0.3086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23898.04439100 -Hartree energ DENC = -38589.55069250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.56485937 PAW double counting = 34658.04457374 -33988.52321780 entropy T*S EENTRO = -0.03924303 eigenvalues EBANDS = -2595.84290792 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.42036294 eV energy without entropy = -445.38111990 energy(sigma->0) = -445.40728193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.1756460E-01 (-0.4436007E-02) number of electron 325.9999856 magnetization augmentation part 9.1497842 magnetization Broyden mixing: rms(total) = 0.17825E+00 rms(broyden)= 0.17807E+00 rms(prec ) = 0.20278E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0933 2.4418 2.4418 0.8285 0.8285 0.9057 0.9057 0.6858 0.4755 0.3264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23898.04439100 -Hartree energ DENC = -38590.36380435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.66361919 PAW double counting = 34575.30958791 -33905.74243740 entropy T*S EENTRO = -0.03869356 eigenvalues EBANDS = -2595.19246453 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.43792753 eV energy without entropy = -445.39923398 energy(sigma->0) = -445.42502968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.2143951E-01 (-0.3736666E-02) number of electron 325.9999852 magnetization augmentation part 9.2140665 magnetization Broyden mixing: rms(total) = 0.36102E-01 rms(broyden)= 0.32151E-01 rms(prec ) = 0.38866E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0919 2.6740 2.4408 0.9036 0.9036 0.8950 0.8950 0.7065 0.7065 0.4663 0.3278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23898.04439100 -Hartree energ DENC = -38590.98113344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.67261977 PAW double counting = 34504.30639803 -33834.72173556 entropy T*S EENTRO = -0.06809040 eigenvalues EBANDS = -2594.55081163 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.41648802 eV energy without entropy = -445.34839762 energy(sigma->0) = -445.39379122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.6490368E-02 (-0.8904043E-03) number of electron 325.9999852 magnetization augmentation part 9.2169928 magnetization Broyden mixing: rms(total) = 0.36534E-01 rms(broyden)= 0.36381E-01 rms(prec ) = 0.42490E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0849 2.6659 2.5197 1.0744 1.0437 1.0437 0.7692 0.7692 0.6244 0.6244 0.4718 0.3271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23898.04439100 -Hartree energ DENC = -38591.28707581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.69633375 PAW double counting = 34472.80633563 -33803.21809990 entropy T*S EENTRO = -0.06973801 eigenvalues EBANDS = -2594.27699924 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.42297839 eV energy without entropy = -445.35324038 energy(sigma->0) = -445.39973239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1092602E-02 (-0.7290526E-04) number of electron 325.9999852 magnetization augmentation part 9.2148077 magnetization Broyden mixing: rms(total) = 0.27482E-01 rms(broyden)= 0.27480E-01 rms(prec ) = 0.32208E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1078 2.9019 2.4154 1.4222 1.0151 1.0151 0.8449 0.8449 0.6796 0.6796 0.6753 0.4727 0.3272 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23898.04439100 -Hartree energ DENC = -38591.37227979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.70232876 PAW double counting = 34450.91701871 -33781.33172798 entropy T*S EENTRO = -0.06913833 eigenvalues EBANDS = -2594.19653756 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.42407099 eV energy without entropy = -445.35493266 energy(sigma->0) = -445.40102488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.2087854E-02 (-0.3215766E-03) number of electron 325.9999853 magnetization augmentation part 9.1977075 magnetization Broyden mixing: rms(total) = 0.30719E-01 rms(broyden)= 0.30290E-01 rms(prec ) = 0.34840E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1382 3.1815 2.3072 1.9255 1.0660 1.0660 0.8114 0.8114 0.8430 0.6630 0.6630 0.3274 0.4660 0.6650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23898.04439100 -Hartree energ DENC = -38591.27129086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.71543649 PAW double counting = 34442.37671155 -33772.79688606 entropy T*S EENTRO = -0.06270057 eigenvalues EBANDS = -2594.31369460 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.42615885 eV energy without entropy = -445.36345827 energy(sigma->0) = -445.40525866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) :-0.1586337E-02 (-0.6910134E-04) number of electron 325.9999853 magnetization augmentation part 9.2026654 magnetization Broyden mixing: rms(total) = 0.14069E-01 rms(broyden)= 0.14058E-01 rms(prec ) = 0.16176E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1813 3.1427 2.4316 2.4316 1.2285 1.0467 1.0467 0.8255 0.8255 0.3274 0.4683 0.6869 0.6869 0.6952 0.6952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23898.04439100 -Hartree energ DENC = -38591.34877591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.72422652 PAW double counting = 34438.16705664 -33768.58705890 entropy T*S EENTRO = -0.06470820 eigenvalues EBANDS = -2594.24475054 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.42774518 eV energy without entropy = -445.36303698 energy(sigma->0) = -445.40617578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.1952646E-02 (-0.6211862E-04) number of electron 325.9999853 magnetization augmentation part 9.2087588 magnetization Broyden mixing: rms(total) = 0.56066E-02 rms(broyden)= 0.53562E-02 rms(prec ) = 0.65444E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2222 3.6793 2.7857 2.4326 1.0568 1.0568 0.8396 0.8396 1.0885 0.9548 0.3274 0.4681 0.7073 0.7073 0.6945 0.6945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23898.04439100 -Hartree energ DENC = -38591.24919676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.71790705 PAW double counting = 34440.63417054 -33771.05323602 entropy T*S EENTRO = -0.06673099 eigenvalues EBANDS = -2594.33887686 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.42969783 eV energy without entropy = -445.36296684 energy(sigma->0) = -445.40745416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.1314341E-02 (-0.2066909E-04) number of electron 325.9999853 magnetization augmentation part 9.2089761 magnetization Broyden mixing: rms(total) = 0.56868E-02 rms(broyden)= 0.56787E-02 rms(prec ) = 0.65825E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2943 4.3675 2.8545 2.3508 1.4802 1.1850 1.1850 0.8340 0.8340 0.9458 0.9458 0.8815 0.3274 0.6698 0.6698 0.4681 0.7097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23898.04439100 -Hartree energ DENC = -38591.18716536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.71893671 PAW double counting = 34440.93962697 -33771.35982271 entropy T*S EENTRO = -0.06669899 eigenvalues EBANDS = -2594.40215400 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.43101217 eV energy without entropy = -445.36431318 energy(sigma->0) = -445.40877917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) :-0.5763019E-03 (-0.1179341E-04) number of electron 325.9999853 magnetization augmentation part 9.2081424 magnetization Broyden mixing: rms(total) = 0.27586E-02 rms(broyden)= 0.27492E-02 rms(prec ) = 0.31131E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3991 5.8788 2.9775 2.4646 2.0193 1.1419 1.0199 1.0199 0.8369 0.8369 1.0059 1.0059 0.3274 0.4681 0.6734 0.6734 0.7177 0.7177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23898.04439100 -Hartree energ DENC = -38591.07214921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.71823504 PAW double counting = 34443.59826895 -33774.01746577 entropy T*S EENTRO = -0.06638599 eigenvalues EBANDS = -2594.51835669 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.43158847 eV energy without entropy = -445.36520248 energy(sigma->0) = -445.40945981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2142013E-03 (-0.3965699E-05) number of electron 325.9999853 magnetization augmentation part 9.2062382 magnetization Broyden mixing: rms(total) = 0.34632E-02 rms(broyden)= 0.34175E-02 rms(prec ) = 0.39635E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4282 6.4168 2.9451 2.3399 2.3399 1.2624 1.2624 0.8353 0.8353 0.9581 0.9581 0.9645 0.9645 0.3274 0.4681 0.6728 0.6728 0.7423 0.7423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23898.04439100 -Hartree energ DENC = -38591.00843591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.71913062 PAW double counting = 34447.42178815 -33777.84055918 entropy T*S EENTRO = -0.06574183 eigenvalues EBANDS = -2594.58424974 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.43180267 eV energy without entropy = -445.36606084 energy(sigma->0) = -445.40988873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1240 total energy-change (2. order) :-0.7554574E-04 (-0.3445793E-05) number of electron 325.9999853 magnetization augmentation part 9.2077879 magnetization Broyden mixing: rms(total) = 0.21449E-02 rms(broyden)= 0.21089E-02 rms(prec ) = 0.24131E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4446 6.9666 2.9907 2.4452 2.4452 1.1854 1.1854 1.0405 1.0405 0.8379 0.8379 0.9939 0.9939 0.3274 0.4681 0.6733 0.6733 0.8414 0.7505 0.7505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23898.04439100 -Hartree energ DENC = -38590.97929631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.71836163 PAW double counting = 34446.79956907 -33777.21758914 entropy T*S EENTRO = -0.06631981 eigenvalues EBANDS = -2594.61286887 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.43187822 eV energy without entropy = -445.36555841 energy(sigma->0) = -445.40977162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.5457516E-04 (-0.5869911E-06) number of electron 325.9999853 magnetization augmentation part 9.2076139 magnetization Broyden mixing: rms(total) = 0.14726E-02 rms(broyden)= 0.14724E-02 rms(prec ) = 0.16794E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4409 7.2965 2.9490 2.4067 2.4067 1.4530 1.1317 1.1317 0.8354 0.8354 0.9930 0.9930 0.3274 0.9266 0.9266 0.9025 0.4681 0.6726 0.6726 0.7451 0.7451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23898.04439100 -Hartree energ DENC = -38590.94180593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.71782546 PAW double counting = 34446.67145684 -33777.08966560 entropy T*S EENTRO = -0.06624401 eigenvalues EBANDS = -2594.64976475 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.43193279 eV energy without entropy = -445.36568879 energy(sigma->0) = -445.40985146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.2254753E-04 (-0.4440436E-06) number of electron 325.9999853 magnetization augmentation part 9.2071619 magnetization Broyden mixing: rms(total) = 0.27945E-03 rms(broyden)= 0.25431E-03 rms(prec ) = 0.29656E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4370 7.3240 2.8558 2.4610 2.4610 1.4088 1.4088 1.1271 1.1271 0.8372 0.8372 1.0212 1.0212 0.3274 0.9200 0.9200 0.4681 0.6728 0.6728 0.7859 0.7601 0.7601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23898.04439100 -Hartree energ DENC = -38590.92317136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.71791358 PAW double counting = 34446.45745402 -33776.87623619 entropy T*S EENTRO = -0.06609692 eigenvalues EBANDS = -2594.66808367 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.43195534 eV energy without entropy = -445.36585842 energy(sigma->0) = -445.40992303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.1786475E-04 (-0.3716999E-06) number of electron 325.9999853 magnetization augmentation part 9.2067005 magnetization Broyden mixing: rms(total) = 0.14918E-02 rms(broyden)= 0.14829E-02 rms(prec ) = 0.16991E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4456 7.4482 2.9326 2.4308 2.4308 1.9329 1.0596 1.0596 1.1761 1.1761 1.0806 1.0806 0.8352 0.8352 1.0773 0.3274 0.4681 0.8340 0.8340 0.6729 0.6729 0.7197 0.7197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23898.04439100 -Hartree energ DENC = -38590.90732194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.71786724 PAW double counting = 34446.35017079 -33776.76884799 entropy T*S EENTRO = -0.06593752 eigenvalues EBANDS = -2594.68416900 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.43197321 eV energy without entropy = -445.36603569 energy(sigma->0) = -445.40999403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.2505190E-04 (-0.1660790E-06) number of electron 325.9999853 magnetization augmentation part 9.2069103 magnetization Broyden mixing: rms(total) = 0.77661E-03 rms(broyden)= 0.77565E-03 rms(prec ) = 0.88247E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4840 7.6680 3.0565 3.0565 2.3863 2.3863 1.1320 1.1320 1.1482 1.1482 0.8360 0.8360 0.3274 0.9992 0.9992 0.9750 0.9750 0.9528 0.4681 0.6734 0.6734 0.7774 0.7774 0.7470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23898.04439100 -Hartree energ DENC = -38590.88455007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.71778649 PAW double counting = 34446.40206799 -33776.82078014 entropy T*S EENTRO = -0.06601185 eigenvalues EBANDS = -2594.70677589 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.43199826 eV energy without entropy = -445.36598641 energy(sigma->0) = -445.40999431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.1379601E-04 (-0.1752696E-06) number of electron 325.9999853 magnetization augmentation part 9.2072252 magnetization Broyden mixing: rms(total) = 0.31688E-03 rms(broyden)= 0.30014E-03 rms(prec ) = 0.34634E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4904 7.7058 3.5159 2.9052 2.2766 2.2766 1.1712 1.1712 1.5753 1.0903 1.0903 0.8357 0.8357 1.0502 1.0502 0.3274 0.4681 0.6729 0.6729 1.0188 0.8411 0.8411 0.9162 0.7303 0.7303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23898.04439100 -Hartree energ DENC = -38590.86669656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.71758211 PAW double counting = 34446.30840691 -33776.72704979 entropy T*S EENTRO = -0.06613049 eigenvalues EBANDS = -2594.72438944 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.43201205 eV energy without entropy = -445.36588157 energy(sigma->0) = -445.40996856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.5285565E-05 (-0.4926372E-07) number of electron 325.9999853 magnetization augmentation part 9.2072252 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23898.04439100 -Hartree energ DENC = -38590.85251476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.71729667 PAW double counting = 34446.30342274 -33776.72207210 entropy T*S EENTRO = -0.06609701 eigenvalues EBANDS = -2594.73831808 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.43201734 eV energy without entropy = -445.36592033 energy(sigma->0) = -445.40998500 -------------------------------------------------------------------------------------------------------- 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 -89.8461 2 -89.8582 3 -89.8420 4 -89.8395 5 -89.9570 6 -89.9419 7 -89.7072 8 -90.1943 9 -89.7085 10 -90.1864 11 -90.2959 12 -89.8167 13 -89.8546 14 -89.8439 15 -89.9345 16 -90.0743 17 -90.1137 18 -89.8326 19 -90.1786 20 -89.8845 21 -90.1932 22 -89.8471 23 -89.8663 24 -89.8485 25 -89.8284 26 -89.9566 27 -90.0202 28 -89.7104 29 -90.1949 30 -89.7343 31 -90.1913 32 -89.8166 33 -89.8647 34 -89.8275 35 -89.8990 36 -90.0620 37 -90.2183 38 -89.8483 39 -90.1795 40 -89.8888 41 -90.1906 42 -90.3250 43 -76.1903 44 -76.7417 45 -76.9664 46 -76.9690 47 -76.7017 48 -76.0996 49 -76.9714 50 -76.9754 51 -76.3174 52 -76.7479 53 -76.9629 54 -76.9702 55 -76.7352 56 -76.6646 57 -76.9719 58 -76.9646 59 -39.9269 60 -40.2786 61 -40.3066 62 -39.8052 63 -39.8975 64 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-.103E+02 0.535E-03 0.221E-03 0.951E-04 0.206E+02 -.840E+03 -.385E+02 -.235E+02 0.888E+03 0.466E+02 0.286E+01 -.468E+02 -.805E+01 -.295E-05 -.733E-03 -.130E-03 -.231E+03 -.746E+03 0.250E+03 0.255E+03 0.755E+03 -.260E+03 -.247E+02 -.996E+01 0.103E+02 -.328E-03 -.363E-04 0.134E-02 ----------------------------------------------------------------------------------------------- -.943E+02 0.622E+02 0.464E+02 0.256E-12 0.682E-12 -.114E-12 0.944E+02 -.622E+02 -.463E+02 0.348E-03 0.481E-02 0.434E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50870 7.79739 0.67781 0.003201 0.001839 -0.014792 6.51345 9.75891 4.81549 0.005747 -0.009643 0.007448 0.76078 7.79018 2.08503 0.002181 -0.001058 0.019879 0.76238 9.71467 3.44190 -0.005856 0.000294 -0.010161 6.58983 13.74366 4.74842 -0.016646 0.129971 0.201070 0.78837 13.61656 3.31095 0.012355 0.020184 -0.089718 6.49150 11.62802 0.72151 -0.002144 -0.019732 -0.004898 6.48083 5.82394 4.79197 0.001586 -0.006169 0.017090 0.76090 11.61553 2.08093 -0.004953 0.014801 0.025255 0.73147 5.80417 3.39999 0.002260 -0.002588 -0.018195 2.62654 16.69177 5.63808 0.662915 0.053824 -0.330638 6.51322 7.80580 6.12383 0.001879 -0.004475 -0.013718 6.50843 9.74066 10.17607 0.009071 0.005250 0.013015 0.76315 7.83708 7.52719 0.002360 -0.004276 0.015794 0.77064 9.82694 8.81114 -0.009741 -0.022969 -0.005965 6.52916 13.61186 10.29886 -0.046740 0.007978 0.034032 0.78975 13.70301 8.91660 0.029217 1.516235 -0.509571 6.52306 11.76143 6.07300 -0.010850 0.012517 -0.028057 6.48076 5.80456 10.21411 0.000138 -0.000155 0.016343 0.77331 11.80597 7.48227 0.000544 -0.080589 -0.030532 0.73467 5.83430 8.83222 0.003457 0.000247 -0.020935 2.67754 7.79818 0.67939 0.000182 -0.000942 -0.015246 2.68269 9.74265 4.80546 -0.008064 0.010505 0.009002 4.59359 7.80343 2.08474 0.002476 -0.002012 0.021219 4.60159 9.72971 3.44458 0.005532 -0.014812 0.007224 2.68252 13.66798 4.70354 0.092558 0.510156 0.290802 4.65016 13.72289 3.39185 -0.012263 -0.029973 -0.164036 2.71114 11.62233 0.74506 0.001354 0.005763 -0.009953 2.64634 5.81467 4.79042 0.000805 -0.000174 0.018311 4.61181 11.68398 2.16368 0.028109 -0.059955 -0.046030 4.56423 5.81591 3.40263 0.000278 0.000174 -0.017756 2.67353 7.79540 6.12172 0.003391 0.002184 -0.023241 2.69177 9.74410 10.18264 -0.007525 0.007565 0.019923 4.59265 7.81637 7.51451 -0.000339 0.001635 0.023512 4.59923 9.79480 8.80050 0.001188 -0.001871 -0.008829 2.70782 13.60216 10.32572 0.026732 0.034171 0.018283 4.60356 13.70586 8.88701 -0.005171 -0.117774 0.055663 2.69281 11.72945 6.08069 0.000568 0.083972 -0.021752 2.65044 5.80529 10.21585 0.001319 -0.002938 0.016429 4.60807 11.77442 7.48564 0.009278 0.005765 0.033485 4.56477 5.82374 8.82936 0.003607 -0.001952 -0.019853 4.58081 16.74792 8.06248 -0.234706 0.228445 -0.096210 2.56319 14.98317 5.69849 0.519428 0.558787 -0.532402 0.86686 14.93171 2.26573 -0.036040 -0.033036 -0.015919 2.56427 4.50904 5.85661 0.003079 0.007469 -0.005749 0.64643 4.49350 2.34030 0.000862 0.001244 0.002491 2.78470 14.92989 0.50448 -0.032046 -0.036136 0.015582 0.85115 15.28944 8.42550 0.141556 -1.626477 1.333068 2.56435 4.50058 0.44495 0.000981 0.001103 -0.003213 0.64995 4.55347 7.73743 -0.000516 0.003110 0.002400 6.65982 14.98859 5.82880 0.047781 -0.117338 -0.114753 4.72684 14.97222 2.26838 -0.086699 -0.016487 0.078766 6.39399 4.52147 5.86155 0.002440 0.001402 -0.007008 4.48141 4.50753 2.33977 0.002323 0.003821 0.005090 6.60643 14.94538 0.47159 -0.052948 -0.019293 0.035785 4.55722 15.10590 8.04801 0.105203 -0.044495 0.048288 6.39610 4.50011 0.44337 0.000942 0.001529 -0.003361 4.47934 4.53676 7.74176 0.001679 0.000668 0.003779 0.09936 15.04936 1.61767 0.031469 -0.011725 0.034740 7.15398 4.43896 6.51401 0.000768 0.001254 -0.001155 1.40507 4.40416 1.68866 0.000718 -0.000370 0.000437 2.01556 15.04495 1.15903 0.044327 -0.007884 -0.043470 0.72708 15.88196 7.66779 -0.022726 0.160825 -0.689754 7.15457 4.40895 1.09522 0.001398 -0.001784 -0.001324 1.41247 4.45720 7.08943 0.001110 -0.000443 0.000260 7.29597 15.74063 5.77846 -0.101447 -0.053538 -0.110138 3.94561 15.07781 1.63016 0.051432 -0.028322 0.086813 3.32290 4.42480 6.51005 0.001665 0.001594 -0.003121 5.23989 4.41615 1.68809 0.000819 0.000331 -0.000228 5.84848 15.04797 1.14297 0.040265 0.005601 -0.043845 3.32321 4.41206 1.09655 -0.000103 0.000519 0.000237 5.24060 4.44824 7.09112 0.000341 -0.002332 0.000945 3.39318 19.02118 7.01231 -0.013667 -0.323710 0.093147 3.45141 17.42020 6.98249 -0.256986 -0.207470 -0.046184 6.08216 17.21903 7.81371 -0.101753 -0.017205 -0.008986 2.13370 17.25521 4.19916 -0.217739 -0.240935 0.263472 4.15483 17.23539 9.51919 0.108316 -0.071051 0.186019 1.06132 16.81869 6.30452 -0.075115 0.153735 -0.036914 3.33717 19.97235 7.17249 -0.029055 0.667301 0.024925 4.32156 17.12487 5.07012 -0.631350 -0.979678 0.087583 ----------------------------------------------------------------------------------- total drift: 0.062290 0.005251 0.088081 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.4320173399 eV energy without entropy= -445.3659203286 energy(sigma->0) = -445.40998500 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.723 0.929 0.061 1.714 3 0.724 0.925 0.057 1.707 4 0.723 0.933 0.062 1.719 5 0.704 0.920 0.167 1.791 6 0.711 0.928 0.153 1.792 7 0.726 0.939 0.059 1.724 8 0.707 0.914 0.148 1.769 9 0.726 0.939 0.060 1.725 10 0.706 0.916 0.148 1.771 11 0.594 0.870 0.433 1.897 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.716 14 0.725 0.922 0.057 1.704 15 0.723 0.917 0.059 1.700 16 0.715 0.912 0.153 1.781 17 0.705 0.889 0.164 1.758 18 0.727 0.918 0.056 1.701 19 0.706 0.917 0.149 1.773 20 0.726 0.916 0.055 1.698 21 0.706 0.915 0.149 1.769 22 0.724 0.925 0.057 1.706 23 0.723 0.930 0.061 1.715 24 0.724 0.924 0.057 1.705 25 0.723 0.934 0.063 1.720 26 0.705 0.917 0.167 1.790 27 0.712 0.911 0.150 1.773 28 0.726 0.939 0.059 1.724 29 0.706 0.915 0.148 1.769 30 0.728 0.929 0.058 1.715 31 0.706 0.915 0.148 1.769 32 0.725 0.928 0.057 1.710 33 0.723 0.930 0.062 1.714 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.061 1.708 36 0.715 0.913 0.153 1.781 37 0.706 0.907 0.172 1.785 38 0.726 0.921 0.056 1.703 39 0.706 0.917 0.149 1.772 40 0.725 0.917 0.055 1.697 41 0.706 0.915 0.149 1.770 42 0.628 0.957 0.489 2.074 43 1.242 2.936 0.005 4.183 44 1.247 2.936 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.935 0.009 4.191 48 1.234 2.958 0.008 4.200 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.243 2.943 0.009 4.195 52 1.246 2.935 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.933 0.009 4.190 56 1.238 2.972 0.005 4.215 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.136 0.006 0.000 0.142 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.135 0.006 0.000 0.141 63 0.144 0.006 0.000 0.150 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.142 0.006 0.000 0.149 67 0.135 0.006 0.000 0.141 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.134 0.006 0.000 0.140 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 1.021 2.046 0.007 3.074 75 1.475 3.749 0.006 5.229 76 1.474 3.746 0.005 5.226 77 1.475 3.748 0.006 5.229 78 1.470 3.752 0.004 5.226 79 1.471 3.750 0.007 5.228 80 1.485 3.668 0.003 5.156 -------------------------------------------------- tot 61.81 110.24 4.97 177.02 total amount of memory used by VASP MPI-rank0 810213. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9198. 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): 835.738 User time (sec): 833.838 System time (sec): 1.900 Elapsed time (sec): 835.849 Maximum memory used (kb): 1601872. Average memory used (kb): N/A Minor page faults: 180825 Major page faults: 0 Voluntary context switches: 8950