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 16:58:52 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.848 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36 5 0.855 0.541 0.436- 51 1.66 6 2.36 27 2.36 18 2.39 6 0.104 0.537 0.308- 44 1.68 26 2.35 5 2.36 9 2.36 7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.37 8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37 10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.337 0.657 0.525- 76 1.59 78 1.62 43 1.63 74 1.68 12 0.848 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.383 0.939- 7 2.34 1 2.36 35 2.36 15 2.36 14 0.098 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.812- 14 2.36 33 2.36 13 2.36 20 2.38 16 0.849 0.537 0.949- 55 1.68 17 2.35 37 2.36 7 2.36 17 0.099 0.541 0.823- 48 1.66 16 2.35 36 2.35 20 2.39 18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39 19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38 20 0.099 0.465 0.693- 18 2.37 15 2.38 38 2.38 17 2.39 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.36 25 2.36 4 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36 26 0.355 0.539 0.433- 43 1.66 27 2.35 6 2.35 38 2.38 27 0.606 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36 28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39 30 0.600 0.459 0.194- 25 2.34 27 2.36 7 2.36 28 2.37 31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38 32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.348 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.35 37 0.597 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.349 0.464 0.563- 23 2.37 40 2.38 26 2.38 20 2.38 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38 41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.602 0.658 0.742- 77 1.60 75 1.61 56 1.63 74 1.69 43 0.360 0.593 0.519- 11 1.63 26 1.66 44 0.112 0.590 0.212- 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 0.362 0.589 0.046- 62 1.01 36 1.68 48 0.122 0.598 0.747- 63 0.98 17 1.66 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.178 0.715- 65 1.01 21 1.69 51 0.848 0.595 0.522- 66 0.98 5 1.66 52 0.614 0.589 0.211- 67 1.01 27 1.68 53 0.834 0.178 0.542- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.044- 70 1.01 16 1.68 56 0.593 0.594 0.743- 42 1.63 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.152- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.262 0.593 0.106- 47 1.01 63 0.024 0.622 0.737- 48 0.98 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.942 0.621 0.520- 51 0.98 67 0.513 0.593 0.152- 52 1.01 68 0.433 0.174 0.602- 45 1.01 69 0.683 0.173 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.456 0.724 0.640- 74 1.03 74 0.461 0.683 0.638- 73 1.03 11 1.68 42 1.69 75 0.803 0.674 0.722- 42 1.61 76 0.376 0.680 0.391- 11 1.59 77 0.560 0.681 0.877- 42 1.60 78 0.132 0.669 0.544- 11 1.62 79 0.436 0.792 0.658- 80 1.65 80 0.572 0.780 0.544- 79 1.65 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) 0.848152230 0.306901470 0.063218870 0.848442540 0.385108040 0.444743500 0.098020220 0.306849720 0.193006310 0.098256040 0.383071970 0.317880300 0.854600150 0.541016650 0.435591350 0.103608940 0.537392160 0.308386390 0.849427900 0.458368870 0.064953500 0.844616510 0.229092870 0.442047360 0.099498950 0.458354270 0.193028020 0.094554790 0.228389750 0.314130570 0.337446540 0.656911720 0.524882970 0.848404320 0.307516160 0.564443600 0.849127760 0.383367630 0.939041040 0.098407650 0.307805380 0.693490480 0.099283240 0.385881190 0.812233110 0.849452320 0.537191710 0.948547620 0.099419580 0.541154640 0.823166690 0.850002700 0.464008890 0.562662390 0.844679690 0.228328840 0.942667120 0.098851120 0.464784080 0.693224250 0.094713290 0.229142590 0.814986940 0.348019530 0.306883180 0.063257100 0.348613240 0.385020670 0.444457880 0.598077990 0.306843760 0.192860300 0.598797160 0.382996480 0.317780150 0.355083770 0.539113300 0.432820150 0.605615880 0.537720120 0.308210770 0.349768750 0.458176960 0.065976090 0.344671520 0.228947060 0.441953490 0.600224300 0.458500260 0.193502020 0.594654730 0.228424230 0.314029200 0.348266090 0.307386100 0.564358210 0.349032950 0.383412490 0.939429060 0.598319250 0.307692270 0.693354220 0.598998350 0.385633730 0.812320260 0.347743750 0.536663180 0.950377790 0.596724750 0.539071470 0.824542600 0.349218410 0.463715200 0.563357470 0.344622750 0.228303990 0.942762540 0.599783620 0.464036130 0.692396170 0.594636400 0.229092720 0.814995710 0.601710120 0.658217910 0.742482620 0.360444190 0.593052160 0.519214490 0.111540390 0.589641640 0.212308850 0.333748620 0.177718750 0.541349380 0.083507490 0.176715260 0.215996010 0.361834270 0.588676310 0.046333980 0.121731510 0.597730420 0.747216900 0.333581040 0.176702360 0.041072270 0.083766300 0.178220790 0.714750290 0.847943310 0.594988570 0.521814820 0.613838270 0.589437780 0.210975870 0.833631120 0.177937660 0.541616300 0.583719710 0.176738580 0.215927160 0.861830750 0.589386520 0.044464580 0.593102760 0.594062570 0.742886300 0.833748720 0.176752300 0.041040890 0.583653420 0.178133160 0.714877870 0.011871640 0.593196990 0.151903680 0.932901950 0.174675070 0.601779650 0.182509850 0.173261080 0.155846850 0.261959590 0.593320000 0.105973920 0.023739620 0.622350660 0.736978880 0.932659790 0.173346080 0.101305210 0.183129150 0.174818670 0.654714770 0.942249150 0.621090090 0.520018940 0.512935170 0.593303570 0.151616480 0.432916040 0.174437000 0.601567730 0.682655010 0.173302710 0.155709770 0.762107530 0.593581370 0.104834550 0.432564250 0.173274040 0.101254970 0.682994740 0.174805820 0.654792610 0.455690610 0.723666320 0.639904090 0.461259730 0.682848010 0.637513290 0.803139310 0.673761190 0.721599540 0.376383510 0.679982200 0.390878220 0.560067530 0.680940270 0.876677570 0.131638530 0.669474700 0.544441830 0.435891680 0.792280470 0.657976250 0.571606540 0.780333360 0.543560430 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) 0.84815223 0.30690147 0.06321887 0.84844254 0.38510804 0.44474350 0.09802022 0.30684972 0.19300631 0.09825604 0.38307197 0.31788030 0.85460015 0.54101665 0.43559135 0.10360894 0.53739216 0.30838639 0.84942790 0.45836887 0.06495350 0.84461651 0.22909287 0.44204736 0.09949895 0.45835427 0.19302802 0.09455479 0.22838975 0.31413057 0.33744654 0.65691172 0.52488297 0.84840432 0.30751616 0.56444360 0.84912776 0.38336763 0.93904104 0.09840765 0.30780538 0.69349048 0.09928324 0.38588119 0.81223311 0.84945232 0.53719171 0.94854762 0.09941958 0.54115464 0.82316669 0.85000270 0.46400889 0.56266239 0.84467969 0.22832884 0.94266712 0.09885112 0.46478408 0.69322425 0.09471329 0.22914259 0.81498694 0.34801953 0.30688318 0.06325710 0.34861324 0.38502067 0.44445788 0.59807799 0.30684376 0.19286030 0.59879716 0.38299648 0.31778015 0.35508377 0.53911330 0.43282015 0.60561588 0.53772012 0.30821077 0.34976875 0.45817696 0.06597609 0.34467152 0.22894706 0.44195349 0.60022430 0.45850026 0.19350202 0.59465473 0.22842423 0.31402920 0.34826609 0.30738610 0.56435821 0.34903295 0.38341249 0.93942906 0.59831925 0.30769227 0.69335422 0.59899835 0.38563373 0.81232026 0.34774375 0.53666318 0.95037779 0.59672475 0.53907147 0.82454260 0.34921841 0.46371520 0.56335747 0.34462275 0.22830399 0.94276254 0.59978362 0.46403613 0.69239617 0.59463640 0.22909272 0.81499571 0.60171012 0.65821791 0.74248262 0.36044419 0.59305216 0.51921449 0.11154039 0.58964164 0.21230885 0.33374862 0.17771875 0.54134938 0.08350749 0.17671526 0.21599601 0.36183427 0.58867631 0.04633398 0.12173151 0.59773042 0.74721690 0.33358104 0.17670236 0.04107227 0.08376630 0.17822079 0.71475029 0.84794331 0.59498857 0.52181482 0.61383827 0.58943778 0.21097587 0.83363112 0.17793766 0.54161630 0.58371971 0.17673858 0.21592716 0.86183075 0.58938652 0.04446458 0.59310276 0.59406257 0.74288630 0.83374872 0.17675230 0.04104089 0.58365342 0.17813316 0.71487787 0.01187164 0.59319699 0.15190368 0.93290195 0.17467507 0.60177965 0.18250985 0.17326108 0.15584685 0.26195959 0.59332000 0.10597392 0.02373962 0.62235066 0.73697888 0.93265979 0.17334608 0.10130521 0.18312915 0.17481867 0.65471477 0.94224915 0.62109009 0.52001894 0.51293517 0.59330357 0.15161648 0.43291604 0.17443700 0.60156773 0.68265501 0.17330271 0.15570977 0.76210753 0.59358137 0.10483455 0.43256425 0.17327404 0.10125497 0.68299474 0.17480582 0.65479261 0.45569061 0.72366632 0.63990409 0.46125973 0.68284801 0.63751329 0.80313931 0.67376119 0.72159954 0.37638351 0.67998220 0.39087822 0.56006753 0.68094027 0.87667757 0.13163853 0.66947470 0.54444183 0.43589168 0.79228047 0.65797625 0.57160654 0.78033336 0.54356043 position of ions in cartesian coordinates (Angst): 6.49947535 7.77264801 0.68511933 6.50170003 9.75332324 4.81980094 0.75113875 7.77133738 2.09165956 0.75294586 9.70175733 3.44495146 6.54888641 13.70189588 4.72061671 0.79396567 13.61010132 3.34206349 6.50925094 11.60874168 0.70391797 6.47238078 5.80205184 4.79058217 0.76247040 11.60837191 2.09189484 0.72458281 5.78424449 3.40431466 2.58588658 16.63707760 5.68829322 6.50140714 7.78821577 6.11702205 6.50695094 9.70924527 10.17663190 0.75410766 7.79554061 7.51553664 0.76081740 9.77290419 8.80238139 6.50943807 13.60502469 10.27965718 0.76186218 13.70539064 8.92087144 6.51365569 11.75158195 6.09771861 6.47286493 5.78270187 10.21592867 0.75750602 11.77121457 7.51265144 0.72579741 5.80331106 8.83222537 2.66690846 7.77218479 0.68553364 2.67145812 9.75111049 4.81670560 4.58313145 7.77118643 2.09007721 4.58864252 9.69984545 3.44386611 2.72104244 13.65369126 4.69058450 4.64089505 13.61840730 3.34016025 2.68031291 11.60388132 0.71500004 2.64125232 5.79835903 4.78956488 4.59957883 11.61206928 2.09703170 4.55689866 5.78511773 3.40321609 2.66879787 7.78492185 6.11609665 2.67467440 9.71038140 10.18083697 4.58498024 7.79267597 7.51405995 4.59018426 9.76663697 8.80332586 2.66479513 13.59163903 10.29949121 4.57276143 13.65263186 8.93578254 2.67609560 11.74414390 6.10525138 2.64087860 5.78207251 10.21696276 4.59620186 11.75227184 7.50367732 4.55675820 5.80204805 8.83232041 4.61096482 16.67015843 8.04647720 2.76211987 15.01975761 5.62686242 0.85474516 14.93338210 2.30084621 2.55754905 4.50094061 5.86674398 0.63992625 4.47552602 2.34080492 2.77277219 14.90893396 0.50213339 0.93284073 15.13824016 8.09778382 2.55626487 4.47519931 0.44511087 0.64190953 4.51365537 7.74593473 6.49787438 15.06879952 5.65504288 4.70390405 14.92821910 2.28640036 6.38819864 4.50648476 5.86963666 4.47310251 4.47611662 2.34005877 6.60429522 14.92692088 0.48187421 4.54500576 15.04534746 8.05085198 6.38909982 4.47646410 0.44477080 4.47259452 4.51143604 7.74731735 0.09097356 15.02342561 1.64621968 7.14892093 4.42385576 6.52164253 1.39859123 4.38804476 1.68895283 2.00742253 15.02654098 1.14846692 0.18191908 15.76177729 7.98683174 7.14706524 4.39019749 1.09787090 1.40333699 4.42749260 7.09531419 7.22054946 15.72985184 5.63558046 3.93067350 15.02612487 1.64310721 3.31747891 4.41782635 6.51934590 5.23125361 4.38909909 1.68746726 5.84010621 15.03316049 1.13611928 3.31478310 4.38837299 1.09732644 5.23385699 4.42716716 7.09615776 3.49200271 18.32771795 6.93480700 3.53467944 17.29394527 6.90889728 6.15453685 17.06381065 7.82016183 2.88426448 17.22136519 4.23604890 4.29185349 17.24562947 9.50078276 1.00875922 16.95525015 5.90025767 3.34028153 20.06545364 7.13065970 4.38027808 19.76287874 5.89070571 -------------------------------------------------------------------------------------------------------- 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 810193. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9178. 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 2334 Maximum index for augmentation-charges 4213 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2097272E+04 (-0.1159956E+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 = 22060.84082989 -Hartree energ DENC = -36243.52218383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78993183 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02696605 eigenvalues EBANDS = -529.95106074 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2097.27183608 eV energy without entropy = 2097.24487003 energy(sigma->0) = 2097.26284740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2237016E+04 (-0.2149658E+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 = 22060.84082989 -Hartree energ DENC = -36243.52218383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78993183 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00501081 eigenvalues EBANDS = -2766.94500232 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.74406075 eV energy without entropy = -139.74907155 energy(sigma->0) = -139.74573101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.3224147E+03 (-0.3186786E+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 = 22060.84082989 -Hartree energ DENC = -36243.52218383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78993183 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00784769 eigenvalues EBANDS = -3089.36253862 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.15876016 eV energy without entropy = -462.16660785 energy(sigma->0) = -462.16137606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1352481E+02 (-0.1333983E+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 = 22060.84082989 -Hartree energ DENC = -36243.52218383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78993183 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02921027 eigenvalues EBANDS = -3102.85029292 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.68357242 eV energy without entropy = -475.65436215 energy(sigma->0) = -475.67383566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) :-0.4789267E+00 (-0.4785553E+00) number of electron 325.9999727 magnetization augmentation part 12.3513418 magnetization Broyden mixing: rms(total) = 0.43412E+01 rms(broyden)= 0.43381E+01 rms(prec ) = 0.45466E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22060.84082989 -Hartree energ DENC = -36243.52218383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78993183 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02965718 eigenvalues EBANDS = -3103.32877274 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.16249915 eV energy without entropy = -476.13284197 energy(sigma->0) = -476.15261342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.1952728E+02 (-0.1946426E+02) number of electron 325.9999773 magnetization augmentation part 7.8834740 magnetization Broyden mixing: rms(total) = 0.40921E+01 rms(broyden)= 0.40902E+01 rms(prec ) = 0.44908E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5427 0.5427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22060.84082989 -Hartree energ DENC = -36630.82124534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.09645062 PAW double counting = 19962.98449515 -19294.59979601 entropy T*S EENTRO = 0.01926777 eigenvalues EBANDS = -2717.03709540 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -456.63521911 eV energy without entropy = -456.65448688 energy(sigma->0) = -456.64164170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) : 0.4323972E+01 (-0.4277598E+01) number of electron 325.9999759 magnetization augmentation part 9.6129250 magnetization Broyden mixing: rms(total) = 0.22000E+01 rms(broyden)= 0.21975E+01 rms(prec ) = 0.23418E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7633 1.1625 0.3640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22060.84082989 -Hartree energ DENC = -36669.46868448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.51331080 PAW double counting = 23606.34881583 -22935.91843769 entropy T*S EENTRO = -0.02194077 eigenvalues EBANDS = -2674.48701504 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -452.31124725 eV energy without entropy = -452.28930648 energy(sigma->0) = -452.30393366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) : 0.6970075E+01 (-0.9776770E+00) number of electron 325.9999749 magnetization augmentation part 9.4794880 magnetization Broyden mixing: rms(total) = 0.11104E+01 rms(broyden)= 0.11093E+01 rms(prec ) = 0.11996E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0611 0.3896 0.9576 1.8361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22060.84082989 -Hartree energ DENC = -36715.17808121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.37115995 PAW double counting = 29111.68045089 -28442.20453732 entropy T*S EENTRO = -0.06617890 eigenvalues EBANDS = -2625.66669018 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.34117268 eV energy without entropy = -445.27499378 energy(sigma->0) = -445.31911304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.8001409E+00 (-0.3142459E+01) number of electron 325.9999733 magnetization augmentation part 8.9430612 magnetization Broyden mixing: rms(total) = 0.94820E+00 rms(broyden)= 0.93979E+00 rms(prec ) = 0.97794E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8877 1.8052 0.9678 0.3889 0.3889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22060.84082989 -Hartree energ DENC = -36743.45298027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.84188702 PAW double counting = 34246.49846415 -33577.85697241 entropy T*S EENTRO = 0.03838353 eigenvalues EBANDS = -2602.93279963 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.14131353 eV energy without entropy = -446.17969705 energy(sigma->0) = -446.15410804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) : 0.6214317E+00 (-0.1363730E+00) number of electron 325.9999735 magnetization augmentation part 8.8967968 magnetization Broyden mixing: rms(total) = 0.83600E+00 rms(broyden)= 0.83575E+00 rms(prec ) = 0.87926E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0564 1.4898 1.4898 0.3961 0.9531 0.9531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22060.84082989 -Hartree energ DENC = -36745.43693556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.01818275 PAW double counting = 34398.94289207 -33730.05397059 entropy T*S EENTRO = 0.00353085 eigenvalues EBANDS = -2600.71628545 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.51988185 eV energy without entropy = -445.52341270 energy(sigma->0) = -445.52105880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1113978E+01 (-0.2882641E+00) number of electron 325.9999747 magnetization augmentation part 9.4363339 magnetization Broyden mixing: rms(total) = 0.60455E+00 rms(broyden)= 0.59764E+00 rms(prec ) = 0.66482E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0735 2.3343 1.0549 1.0549 0.3939 0.8016 0.8016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22060.84082989 -Hartree energ DENC = -36749.59838374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.46692721 PAW double counting = 33785.73481093 -33116.02556815 entropy T*S EENTRO = -0.07868605 eigenvalues EBANDS = -2595.62770826 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40590398 eV energy without entropy = -444.32721793 energy(sigma->0) = -444.37967529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1714658E+00 (-0.3759222E+00) number of electron 325.9999731 magnetization augmentation part 8.9936948 magnetization Broyden mixing: rms(total) = 0.41822E+00 rms(broyden)= 0.41050E+00 rms(prec ) = 0.45252E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9775 2.3733 1.1696 1.1696 0.7354 0.7354 0.3945 0.2645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22060.84082989 -Hartree energ DENC = -36757.82122060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.18243642 PAW double counting = 35071.42318863 -34401.98335658 entropy T*S EENTRO = 0.00617217 eigenvalues EBANDS = -2589.10729389 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.57736976 eV energy without entropy = -444.58354193 energy(sigma->0) = -444.57942715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.2295259E+00 (-0.1366197E-01) number of electron 325.9999734 magnetization augmentation part 9.0306089 magnetization Broyden mixing: rms(total) = 0.24316E+00 rms(broyden)= 0.24312E+00 rms(prec ) = 0.27204E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9553 2.3315 1.3361 1.0822 0.7822 0.7822 0.3935 0.4673 0.4673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22060.84082989 -Hartree energ DENC = -36760.59511609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.13327428 PAW double counting = 35001.09406852 -34331.56821151 entropy T*S EENTRO = -0.01703476 eigenvalues EBANDS = -2586.11752839 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34784386 eV energy without entropy = -444.33080910 energy(sigma->0) = -444.34216561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2807781E-01 (-0.4664150E-01) number of electron 325.9999739 magnetization augmentation part 9.1715519 magnetization Broyden mixing: rms(total) = 0.93833E-01 rms(broyden)= 0.89506E-01 rms(prec ) = 0.94562E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9659 2.3106 1.1544 1.1544 0.9632 0.9632 0.7095 0.3942 0.5215 0.5215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22060.84082989 -Hartree energ DENC = -36762.72429189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.02474494 PAW double counting = 34878.89830349 -34209.30050003 entropy T*S EENTRO = -0.01866436 eigenvalues EBANDS = -2583.92206228 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.31976605 eV energy without entropy = -444.30110169 energy(sigma->0) = -444.31354460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.2819443E-01 (-0.1126952E-01) number of electron 325.9999736 magnetization augmentation part 9.0955410 magnetization Broyden mixing: rms(total) = 0.13245E+00 rms(broyden)= 0.13193E+00 rms(prec ) = 0.14669E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0740 2.5443 1.6836 1.6836 0.9440 0.9440 0.7997 0.7997 0.3942 0.4733 0.4733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22060.84082989 -Hartree energ DENC = -36765.12953325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.16534185 PAW double counting = 34941.17125161 -34271.62508986 entropy T*S EENTRO = -0.02710154 eigenvalues EBANDS = -2581.62553339 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34796049 eV energy without entropy = -444.32085895 energy(sigma->0) = -444.33892664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.7378056E-02 (-0.1728659E-01) number of electron 325.9999739 magnetization augmentation part 9.1666172 magnetization Broyden mixing: rms(total) = 0.55788E-01 rms(broyden)= 0.53162E-01 rms(prec ) = 0.59727E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0632 2.2996 2.2996 1.2943 1.2943 0.8932 0.8932 0.6831 0.6831 0.3944 0.4804 0.4804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22060.84082989 -Hartree energ DENC = -36771.93522396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30888196 PAW double counting = 34918.01370187 -34248.45095998 entropy T*S EENTRO = -0.02284551 eigenvalues EBANDS = -2574.97684090 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34058243 eV energy without entropy = -444.31773692 energy(sigma->0) = -444.33296726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.7499413E-02 (-0.4331120E-03) number of electron 325.9999739 magnetization augmentation part 9.1646595 magnetization Broyden mixing: rms(total) = 0.38641E-01 rms(broyden)= 0.38606E-01 rms(prec ) = 0.43374E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0301 2.4273 1.7859 1.5623 1.2341 0.9924 0.9924 0.7240 0.7240 0.4757 0.4757 0.3943 0.5735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22060.84082989 -Hartree energ DENC = -36772.48471322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30454017 PAW double counting = 34896.46853037 -34226.88857994 entropy T*S EENTRO = -0.02044086 eigenvalues EBANDS = -2574.45012246 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34808184 eV energy without entropy = -444.32764099 energy(sigma->0) = -444.34126822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.7905443E-03 (-0.1460495E-03) number of electron 325.9999738 magnetization augmentation part 9.1522951 magnetization Broyden mixing: rms(total) = 0.89748E-02 rms(broyden)= 0.84528E-02 rms(prec ) = 0.10138E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0630 2.6061 1.8046 1.5892 1.1555 1.1555 1.0012 0.8582 0.8582 0.7224 0.7224 0.3943 0.4756 0.4756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22060.84082989 -Hartree energ DENC = -36773.12549656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34076754 PAW double counting = 34912.17584210 -34242.60382763 entropy T*S EENTRO = -0.01844134 eigenvalues EBANDS = -2573.83883951 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34729130 eV energy without entropy = -444.32884996 energy(sigma->0) = -444.34114419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.1957598E-02 (-0.4824530E-04) number of electron 325.9999739 magnetization augmentation part 9.1583042 magnetization Broyden mixing: rms(total) = 0.21823E-01 rms(broyden)= 0.21791E-01 rms(prec ) = 0.24783E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1556 2.8601 2.3385 1.7554 1.7554 1.0930 1.0930 0.8081 0.8081 0.7984 0.7615 0.7615 0.3943 0.4755 0.4755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22060.84082989 -Hartree energ DENC = -36774.19088990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36783185 PAW double counting = 34914.75907313 -34245.18580798 entropy T*S EENTRO = -0.01898401 eigenvalues EBANDS = -2572.80317608 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34924890 eV energy without entropy = -444.33026488 energy(sigma->0) = -444.34292089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1148448E-02 (-0.3539256E-04) number of electron 325.9999738 magnetization augmentation part 9.1472381 magnetization Broyden mixing: rms(total) = 0.34655E-02 rms(broyden)= 0.26651E-02 rms(prec ) = 0.36789E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1532 2.9681 2.4791 1.7815 1.7815 1.1457 1.1457 0.7959 0.7959 0.4756 0.4756 0.3943 0.8640 0.7330 0.7330 0.7286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22060.84082989 -Hartree energ DENC = -36775.42486818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40056145 PAW double counting = 34923.00748988 -34253.43821113 entropy T*S EENTRO = -0.01849685 eigenvalues EBANDS = -2571.59957660 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.35039735 eV energy without entropy = -444.33190049 energy(sigma->0) = -444.34423173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.1240318E-02 (-0.2037002E-04) number of electron 325.9999738 magnetization augmentation part 9.1475334 magnetization Broyden mixing: rms(total) = 0.22052E-02 rms(broyden)= 0.21874E-02 rms(prec ) = 0.28502E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1684 3.1175 2.5323 1.8016 1.8016 1.1639 1.1639 0.3943 0.4756 0.4756 0.8226 0.8226 0.9422 0.9422 0.7511 0.7511 0.7371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22060.84082989 -Hartree energ DENC = -36775.85834612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40179883 PAW double counting = 34919.53449978 -34249.96453333 entropy T*S EENTRO = -0.01851188 eigenvalues EBANDS = -2571.16924903 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.35163766 eV energy without entropy = -444.33312578 energy(sigma->0) = -444.34546704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.9046121E-03 (-0.1418318E-04) number of electron 325.9999738 magnetization augmentation part 9.1507968 magnetization Broyden mixing: rms(total) = 0.60740E-02 rms(broyden)= 0.60567E-02 rms(prec ) = 0.67562E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2466 3.5600 2.7823 2.3929 1.6106 1.6106 1.1554 1.1554 0.3943 0.4756 0.4756 0.7975 0.7975 0.9114 0.9114 0.7323 0.7323 0.6975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22060.84082989 -Hartree energ DENC = -36776.25690556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39442244 PAW double counting = 34913.60196996 -34244.02990862 entropy T*S EENTRO = -0.01846129 eigenvalues EBANDS = -2570.76636330 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.35254228 eV energy without entropy = -444.33408099 energy(sigma->0) = -444.34638851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.6622429E-03 (-0.1304172E-04) number of electron 325.9999738 magnetization augmentation part 9.1450358 magnetization Broyden mixing: rms(total) = 0.84630E-02 rms(broyden)= 0.83638E-02 rms(prec ) = 0.92385E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3587 5.4115 2.7999 2.4629 1.7562 1.7562 1.0907 1.0907 0.9873 0.9873 0.4756 0.4756 0.3943 0.8072 0.8072 0.9367 0.7504 0.7504 0.7169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22060.84082989 -Hartree energ DENC = -36776.74612916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40570473 PAW double counting = 34921.50471610 -34251.93667384 entropy T*S EENTRO = -0.01887686 eigenvalues EBANDS = -2570.28464958 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.35320452 eV energy without entropy = -444.33432766 energy(sigma->0) = -444.34691223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1490069E-03 (-0.5321241E-05) number of electron 325.9999738 magnetization augmentation part 9.1473303 magnetization Broyden mixing: rms(total) = 0.27760E-02 rms(broyden)= 0.27560E-02 rms(prec ) = 0.30076E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3701 5.6654 2.9501 2.5269 1.7852 1.7852 1.1622 1.1622 1.0657 1.0657 0.3943 0.4756 0.4756 0.7895 0.7895 0.7448 0.7448 0.8635 0.8635 0.7217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22060.84082989 -Hartree energ DENC = -36776.98631564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40472018 PAW double counting = 34920.73756959 -34251.16830899 entropy T*S EENTRO = -0.01863431 eigenvalues EBANDS = -2570.04508845 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.35335353 eV energy without entropy = -444.33471922 energy(sigma->0) = -444.34714209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1464 total energy-change (2. order) :-0.7336904E-04 (-0.2734778E-05) number of electron 325.9999738 magnetization augmentation part 9.1481625 magnetization Broyden mixing: rms(total) = 0.82975E-03 rms(broyden)= 0.79151E-03 rms(prec ) = 0.86061E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3554 5.8050 2.9783 2.5899 1.8000 1.8000 1.1123 1.1123 1.0892 1.0892 0.3943 0.4756 0.4756 0.8041 0.8041 0.9191 0.7979 0.7979 0.7815 0.7815 0.6993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22060.84082989 -Hartree energ DENC = -36777.04831717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40420585 PAW double counting = 34921.08032189 -34251.51050596 entropy T*S EENTRO = -0.01856780 eigenvalues EBANDS = -2569.98326779 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.35342689 eV energy without entropy = -444.33485909 energy(sigma->0) = -444.34723763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.2860294E-04 (-0.2945531E-06) number of electron 325.9999738 magnetization augmentation part 9.1482219 magnetization Broyden mixing: rms(total) = 0.53792E-03 rms(broyden)= 0.53222E-03 rms(prec ) = 0.58316E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4136 6.3640 2.6591 2.6591 1.8713 1.8713 1.4724 1.4724 1.1537 1.1537 1.1739 0.3943 0.4756 0.4756 0.7983 0.7983 0.8849 0.8849 0.7528 0.7528 0.9025 0.7137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22060.84082989 -Hartree energ DENC = -36777.07143908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40441187 PAW double counting = 34921.37591533 -34251.80626947 entropy T*S EENTRO = -0.01855916 eigenvalues EBANDS = -2569.96021908 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.35345550 eV energy without entropy = -444.33489634 energy(sigma->0) = -444.34726911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.4130959E-04 (-0.5250654E-06) number of electron 325.9999738 magnetization augmentation part 9.1482691 magnetization Broyden mixing: rms(total) = 0.45852E-03 rms(broyden)= 0.45578E-03 rms(prec ) = 0.50277E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4282 6.8299 2.7153 2.7153 2.1863 1.8023 1.8023 1.2187 1.2187 1.0742 1.0742 0.3943 0.4756 0.4756 0.7991 0.7991 0.9116 0.9116 0.7492 0.7492 0.9008 0.9008 0.7176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22060.84082989 -Hartree energ DENC = -36777.12252789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40465706 PAW double counting = 34920.92127344 -34251.35151409 entropy T*S EENTRO = -0.01854494 eigenvalues EBANDS = -2569.90954448 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.35349681 eV energy without entropy = -444.33495187 energy(sigma->0) = -444.34731516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.2182015E-04 (-0.1404704E-06) number of electron 325.9999738 magnetization augmentation part 9.1481118 magnetization Broyden mixing: rms(total) = 0.23706E-03 rms(broyden)= 0.23564E-03 rms(prec ) = 0.25641E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4309 6.9217 2.7920 2.7920 2.5734 1.7486 1.7486 1.1909 1.1909 1.1545 1.1545 0.3943 0.4756 0.4756 1.0243 1.0243 0.7980 0.7980 0.7532 0.7532 0.8231 0.8231 0.7919 0.7085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22060.84082989 -Hartree energ DENC = -36777.12507944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40394931 PAW double counting = 34920.86442804 -34251.29433604 entropy T*S EENTRO = -0.01855333 eigenvalues EBANDS = -2569.90663127 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.35351863 eV energy without entropy = -444.33496530 energy(sigma->0) = -444.34733419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.8505871E-05 (-0.2005722E-06) number of electron 325.9999738 magnetization augmentation part 9.1481118 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22060.84082989 -Hartree energ DENC = -36777.13285886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40380022 PAW double counting = 34920.52833427 -34250.95801545 entropy T*S EENTRO = -0.01854881 eigenvalues EBANDS = -2569.89894260 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.35352713 eV energy without entropy = -444.33497833 energy(sigma->0) = -444.34734420 -------------------------------------------------------------------------------------------------------- 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 -89.6032 2 -89.6476 3 -89.6034 4 -89.6138 5 -89.7394 6 -89.7540 7 -89.4748 8 -89.9477 9 -89.4757 10 -89.9407 11 -90.5070 12 -89.5754 13 -89.6161 14 -89.5813 15 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0.376E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.49948 7.77265 0.68512 0.002133 0.001190 0.000683 6.50170 9.75332 4.81980 0.004312 0.007780 0.005735 0.75114 7.77134 2.09166 0.003392 0.003910 0.006084 0.75295 9.70176 3.44495 0.002381 0.011280 0.004231 6.54889 13.70190 4.72062 0.010908 -0.021016 -0.007987 0.79397 13.61010 3.34206 -0.048843 -0.032942 -0.026583 6.50925 11.60874 0.70392 0.018774 0.010360 -0.003835 6.47238 5.80205 4.79058 0.000384 0.001203 -0.001788 0.76247 11.60837 2.09189 -0.010371 0.006562 -0.002338 0.72458 5.78424 3.40431 0.001517 -0.000160 0.004986 2.58589 16.63708 5.68829 -0.023670 -0.221384 0.039594 6.50141 7.78822 6.11702 0.000026 -0.000161 0.000612 6.50695 9.70925 10.17663 0.002585 0.018881 0.000166 0.75411 7.79554 7.51554 0.005183 0.008429 0.003039 0.76082 9.77290 8.80238 -0.000658 0.006840 -0.010414 6.50944 13.60502 10.27966 0.018470 -0.020865 0.023053 0.76186 13.70539 8.92087 0.025279 0.075483 -0.029880 6.51366 11.75158 6.09772 0.002699 0.000673 0.007532 6.47286 5.78270 10.21593 0.000393 -0.000199 -0.003894 0.75751 11.77121 7.51265 -0.000050 -0.028446 -0.016270 0.72580 5.80331 8.83223 0.001352 0.002556 0.000645 2.66691 7.77218 0.68553 -0.000993 -0.002055 0.000469 2.67146 9.75111 4.81671 -0.007937 0.003480 0.009846 4.58313 7.77119 2.09008 0.001193 -0.000457 0.002971 4.58864 9.69985 3.44387 -0.004279 0.021437 -0.000391 2.72104 13.65369 4.69058 -0.009633 0.129164 0.085598 4.64090 13.61841 3.34016 0.044387 -0.028922 -0.034168 2.68031 11.60388 0.71500 -0.006230 -0.011327 0.021126 2.64125 5.79836 4.78956 0.001167 0.006568 0.000594 4.59958 11.61207 2.09703 0.020775 0.003233 -0.031730 4.55690 5.78512 3.40322 -0.001488 -0.002803 0.005907 2.66880 7.78492 6.11610 0.002766 0.010277 -0.006777 2.67467 9.71038 10.18084 -0.002267 0.002349 -0.005197 4.58498 7.79268 7.51406 0.000279 0.001716 0.005347 4.59018 9.76664 8.80333 -0.000169 -0.014875 -0.000178 2.66480 13.59164 10.29949 0.024702 -0.038187 0.020824 4.57276 13.65263 8.93578 0.026862 0.013313 -0.001064 2.67610 11.74414 6.10525 -0.008863 -0.064848 0.022690 2.64088 5.78207 10.21696 0.000514 0.000890 -0.004740 4.59620 11.75227 7.50368 -0.005366 -0.040119 -0.016822 4.55676 5.80205 8.83232 0.000139 0.002353 -0.000101 4.61096 16.67016 8.04648 -0.177358 -0.090895 -0.028212 2.76212 15.01976 5.62686 -0.101520 -0.112699 -0.055321 0.85475 14.93338 2.30085 0.012463 0.010673 0.011482 2.55755 4.50094 5.86674 -0.001539 0.004449 -0.004751 0.63993 4.47553 2.34080 -0.001833 -0.001054 0.004807 2.77277 14.90893 0.50213 0.009202 0.015007 -0.004997 0.93284 15.13824 8.09778 -0.249641 0.058475 0.030462 2.55626 4.47520 0.44511 -0.000927 -0.001555 -0.003122 0.64191 4.51366 7.74593 -0.000370 -0.000823 0.005575 6.49787 15.06880 5.65504 -0.029779 -0.011537 0.005957 4.70390 14.92822 2.28640 0.012059 0.005311 0.022334 6.38820 4.50648 5.86964 -0.001352 -0.000521 -0.004627 4.47310 4.47612 2.34006 -0.001635 -0.002263 0.004625 6.60430 14.92692 0.48187 0.005077 0.028875 -0.006953 4.54501 15.04535 8.05085 0.014849 -0.061675 0.060027 6.38910 4.47646 0.44477 -0.002653 -0.001993 -0.003810 4.47259 4.51144 7.74732 -0.000613 -0.000675 0.005870 0.09097 15.02343 1.64622 -0.012330 -0.003183 0.002611 7.14892 4.42386 6.52164 0.005299 0.000137 0.003294 1.39859 4.38804 1.68895 0.005866 0.000041 -0.004146 2.00742 15.02654 1.14847 -0.017040 0.012776 0.021666 0.18192 15.76178 7.98683 0.126151 -0.157635 0.061143 7.14707 4.39020 1.09787 0.005778 0.000025 0.003840 1.40334 4.42749 7.09531 0.005352 -0.001103 -0.003127 7.22055 15.72985 5.63558 -0.003133 0.024467 -0.032577 3.93067 15.02612 1.64311 -0.016264 0.001288 0.002266 3.31748 4.41783 6.51935 0.006020 0.002571 0.003548 5.23125 4.38910 1.68747 0.005401 0.000555 -0.002939 5.84011 15.03316 1.13612 -0.012849 -0.000680 0.001909 3.31478 4.38837 1.09733 0.006249 0.000518 0.005060 5.23386 4.42717 7.09616 0.005775 -0.000580 -0.003332 3.49200 18.32772 6.93481 -0.035152 0.224965 0.042670 3.53468 17.29395 6.90890 0.061970 -0.122861 0.026968 6.15454 17.06381 7.82016 0.082612 0.019643 -0.053797 2.88426 17.22137 4.23605 0.034740 0.095322 -0.050503 4.29185 17.24563 9.50078 0.007287 -0.020829 0.066744 1.00876 16.95525 5.90026 0.076059 -0.051795 -0.093999 3.34028 20.06545 7.13066 0.039218 0.069795 -0.047733 4.38028 19.76288 5.89071 0.046806 0.248301 -0.056485 ----------------------------------------------------------------------------------- total drift: -0.006969 -0.040659 -0.046646 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.3535271328 eV energy without entropy= -444.3349783268 energy(sigma->0) = -444.34734420 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.724 0.925 0.061 1.709 3 0.724 0.926 0.057 1.706 4 0.723 0.931 0.062 1.716 5 0.704 0.925 0.164 1.793 6 0.709 0.928 0.151 1.789 7 0.726 0.937 0.059 1.722 8 0.706 0.915 0.148 1.769 9 0.725 0.938 0.059 1.723 10 0.706 0.917 0.148 1.771 11 0.628 0.956 0.485 2.069 12 0.725 0.926 0.057 1.708 13 0.723 0.930 0.062 1.715 14 0.725 0.925 0.057 1.707 15 0.724 0.921 0.060 1.705 16 0.709 0.928 0.151 1.789 17 0.705 0.923 0.161 1.790 18 0.726 0.919 0.055 1.700 19 0.706 0.918 0.149 1.772 20 0.726 0.917 0.055 1.697 21 0.706 0.916 0.148 1.770 22 0.724 0.926 0.057 1.707 23 0.723 0.924 0.060 1.707 24 0.724 0.926 0.057 1.707 25 0.723 0.931 0.062 1.716 26 0.704 0.920 0.165 1.789 27 0.709 0.928 0.152 1.790 28 0.725 0.941 0.060 1.726 29 0.706 0.915 0.148 1.769 30 0.725 0.938 0.059 1.723 31 0.706 0.917 0.148 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.930 0.062 1.715 34 0.725 0.926 0.057 1.708 35 0.723 0.923 0.060 1.707 36 0.710 0.932 0.153 1.795 37 0.704 0.921 0.167 1.792 38 0.724 0.921 0.056 1.701 39 0.706 0.918 0.148 1.772 40 0.724 0.921 0.056 1.701 41 0.706 0.916 0.148 1.770 42 0.628 0.959 0.490 2.077 43 1.236 2.974 0.005 4.215 44 1.247 2.935 0.009 4.191 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.936 0.009 4.193 48 1.246 2.936 0.010 4.191 49 1.247 2.932 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.244 2.942 0.010 4.196 52 1.247 2.936 0.009 4.192 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.934 0.009 4.190 56 1.236 2.978 0.005 4.218 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.144 63 0.146 0.006 0.000 0.152 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.146 0.006 0.000 0.153 67 0.137 0.006 0.000 0.143 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.137 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.147 0.004 0.000 0.151 74 0.960 2.272 0.008 3.241 75 1.472 3.755 0.005 5.232 76 1.474 3.751 0.006 5.231 77 1.474 3.751 0.006 5.231 78 1.472 3.754 0.005 5.231 79 1.503 3.556 0.004 5.063 80 1.505 3.549 0.003 5.057 -------------------------------------------------- tot 61.83 110.40 5.01 177.24 total amount of memory used by VASP MPI-rank0 810193. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9178. 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): 778.413 User time (sec): 776.581 System time (sec): 1.832 Elapsed time (sec): 778.522 Maximum memory used (kb): 1583488. Average memory used (kb): N/A Minor page faults: 180934 Major page faults: 0 Voluntary context switches: 8870