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 21:24:02 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.063- 13 2.36 3 2.38 19 2.38 24 2.38 2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.36 18 2.37 3 0.100 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38 4 0.100 0.383 0.318- 9 2.33 23 2.36 2 2.36 3 2.36 5 0.860 0.542 0.439- 51 1.64 6 2.37 18 2.38 27 2.38 6 0.105 0.538 0.306- 44 1.67 9 2.35 5 2.37 26 2.38 7 0.851 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.37 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.101 0.459 0.195- 4 2.33 6 2.35 28 2.36 7 2.37 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.355 0.662 0.516- 76 1.62 43 1.69 80 1.70 74 1.75 78 1.76 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.850 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36 14 0.100 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.100 0.388 0.812- 13 2.36 33 2.36 14 2.36 20 2.39 16 0.851 0.537 0.951- 55 1.67 7 2.35 17 2.38 37 2.39 17 0.102 0.543 0.823- 48 1.62 16 2.38 36 2.38 20 2.40 18 0.851 0.464 0.562- 2 2.37 5 2.38 20 2.38 40 2.38 19 0.846 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38 20 0.101 0.467 0.692- 18 2.38 38 2.38 15 2.39 17 2.40 21 0.096 0.230 0.815- 50 1.69 39 2.37 19 2.37 14 2.39 22 0.349 0.308 0.063- 33 2.36 3 2.38 39 2.38 24 2.38 23 0.349 0.386 0.445- 32 2.35 4 2.36 25 2.36 38 2.36 24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.599 0.384 0.319- 30 2.34 2 2.35 23 2.36 24 2.36 26 0.358 0.542 0.434- 43 1.62 27 2.38 6 2.38 38 2.39 27 0.611 0.539 0.307- 52 1.68 30 2.36 26 2.38 5 2.38 28 0.352 0.458 0.068- 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 0.603 0.459 0.195- 25 2.34 7 2.36 27 2.36 28 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.309 0.564- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.387 0.812- 33 2.36 13 2.36 34 2.36 40 2.38 36 0.352 0.537 0.954- 47 1.67 28 2.34 37 2.38 17 2.38 37 0.599 0.541 0.822- 56 1.63 36 2.38 40 2.38 16 2.39 38 0.350 0.465 0.561- 23 2.36 40 2.38 20 2.38 26 2.39 39 0.346 0.229 0.943- 49 1.69 21 2.37 41 2.37 22 2.38 40 0.600 0.465 0.692- 35 2.38 38 2.38 18 2.38 37 2.38 41 0.596 0.230 0.815- 58 1.69 39 2.37 19 2.37 34 2.39 42 0.588 0.662 0.749- 75 1.60 77 1.60 56 1.66 74 1.70 43 0.363 0.595 0.519- 26 1.62 11 1.69 44 0.112 0.590 0.209- 59 1.01 6 1.67 45 0.335 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.364 0.589 0.047- 62 1.01 36 1.67 48 0.127 0.603 0.777- 63 0.99 17 1.62 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.085 0.179 0.714- 65 1.01 21 1.69 51 0.870 0.591 0.536- 66 0.99 5 1.64 52 0.616 0.591 0.211- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.00 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.045- 70 1.01 16 1.67 56 0.595 0.596 0.746- 37 1.63 42 1.66 57 0.835 0.177 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.714- 72 1.01 41 1.69 59 0.011 0.594 0.149- 44 1.01 60 0.934 0.175 0.601- 53 1.00 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.106- 47 1.01 63 0.091 0.624 0.703- 48 0.99 64 0.934 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.942 0.623 0.521- 51 0.99 67 0.514 0.595 0.153- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.761 0.595 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.431 0.755 0.662- 79 0.93 74 0.435 0.689 0.653- 42 1.70 11 1.75 75 0.782 0.680 0.716- 42 1.60 76 0.275 0.682 0.385- 11 1.62 77 0.553 0.678 0.889- 42 1.60 78 0.140 0.662 0.573- 11 1.76 79 0.436 0.792 0.659- 73 0.93 80 0.560 0.675 0.464- 11 1.70 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) 0.849468660 0.307612330 0.062890170 0.849843790 0.385165800 0.444607930 0.099536760 0.307411630 0.192961920 0.099980550 0.383469510 0.318375850 0.859984430 0.541756210 0.438788540 0.105461400 0.538412640 0.306399080 0.851467920 0.458607740 0.065767650 0.845556940 0.229717560 0.442279980 0.100749200 0.458918060 0.194713950 0.095474630 0.228960520 0.313803340 0.354587510 0.662006190 0.515636000 0.849692060 0.307949970 0.564965770 0.850321200 0.384141740 0.938553530 0.099918320 0.309232800 0.694148420 0.100452980 0.387840070 0.811922370 0.850529090 0.537426980 0.951193430 0.102174850 0.543120980 0.823363630 0.850887860 0.464092800 0.561817520 0.845633310 0.228971900 0.942677180 0.100595360 0.466894820 0.691963090 0.095872090 0.230177130 0.814770720 0.349154010 0.307554470 0.062764620 0.349378780 0.386347790 0.445181930 0.599049200 0.307763260 0.192956410 0.599455310 0.383849490 0.318690010 0.357771620 0.542325750 0.434352050 0.610703290 0.539247490 0.307488950 0.351821660 0.458269330 0.067818860 0.345430660 0.229905060 0.442132760 0.603357350 0.459390350 0.194892750 0.595499660 0.229262010 0.313879300 0.349140000 0.308560190 0.564016000 0.349858050 0.384154810 0.939386450 0.598966880 0.308419880 0.693565850 0.599619080 0.386522540 0.812368450 0.351612100 0.536534930 0.953519280 0.598965210 0.540711650 0.821733640 0.350195760 0.465342870 0.561429900 0.345770650 0.228949840 0.942806150 0.599942690 0.464836400 0.691646440 0.595529880 0.229677570 0.814573480 0.587861680 0.661854420 0.748582330 0.362741250 0.595155640 0.519277510 0.111927020 0.589616510 0.208889450 0.334689490 0.178451830 0.540713040 0.084358670 0.177259500 0.215951850 0.364248890 0.588770920 0.047459330 0.126849880 0.603310260 0.777242680 0.334475850 0.177426420 0.041102710 0.084642880 0.179487130 0.714088530 0.870245190 0.591292910 0.535732750 0.616385490 0.590868830 0.210720660 0.834407360 0.178304470 0.540947920 0.584648240 0.177632330 0.215799320 0.860751070 0.589774860 0.045073780 0.594643300 0.596471800 0.746480160 0.834566240 0.177412670 0.040907850 0.584628510 0.178793190 0.714462970 0.011241370 0.593640310 0.149438200 0.933542070 0.175077870 0.601168330 0.183291210 0.173692560 0.155798030 0.263455420 0.594248890 0.106255980 0.090657260 0.623672360 0.703121730 0.933533960 0.173812310 0.101020400 0.184114970 0.175718960 0.654295960 0.941721680 0.623289800 0.521030680 0.513824760 0.595055880 0.152832080 0.433823010 0.174775380 0.600745530 0.683644700 0.174067050 0.155680270 0.761052770 0.594755660 0.105436920 0.433474580 0.173919560 0.101230920 0.683910430 0.175288590 0.654417350 0.431449450 0.754847490 0.662007990 0.434985040 0.688500760 0.653268220 0.782198910 0.680286990 0.716231330 0.275462870 0.681649670 0.384547050 0.553044570 0.677970420 0.889482430 0.140275080 0.662286440 0.573456310 0.436250930 0.791627140 0.658579440 0.559605920 0.674853500 0.463970000 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) 0.84946866 0.30761233 0.06289017 0.84984379 0.38516580 0.44460793 0.09953676 0.30741163 0.19296192 0.09998055 0.38346951 0.31837585 0.85998443 0.54175621 0.43878854 0.10546140 0.53841264 0.30639908 0.85146792 0.45860774 0.06576765 0.84555694 0.22971756 0.44227998 0.10074920 0.45891806 0.19471395 0.09547463 0.22896052 0.31380334 0.35458751 0.66200619 0.51563600 0.84969206 0.30794997 0.56496577 0.85032120 0.38414174 0.93855353 0.09991832 0.30923280 0.69414842 0.10045298 0.38784007 0.81192237 0.85052909 0.53742698 0.95119343 0.10217485 0.54312098 0.82336363 0.85088786 0.46409280 0.56181752 0.84563331 0.22897190 0.94267718 0.10059536 0.46689482 0.69196309 0.09587209 0.23017713 0.81477072 0.34915401 0.30755447 0.06276462 0.34937878 0.38634779 0.44518193 0.59904920 0.30776326 0.19295641 0.59945531 0.38384949 0.31869001 0.35777162 0.54232575 0.43435205 0.61070329 0.53924749 0.30748895 0.35182166 0.45826933 0.06781886 0.34543066 0.22990506 0.44213276 0.60335735 0.45939035 0.19489275 0.59549966 0.22926201 0.31387930 0.34914000 0.30856019 0.56401600 0.34985805 0.38415481 0.93938645 0.59896688 0.30841988 0.69356585 0.59961908 0.38652254 0.81236845 0.35161210 0.53653493 0.95351928 0.59896521 0.54071165 0.82173364 0.35019576 0.46534287 0.56142990 0.34577065 0.22894984 0.94280615 0.59994269 0.46483640 0.69164644 0.59552988 0.22967757 0.81457348 0.58786168 0.66185442 0.74858233 0.36274125 0.59515564 0.51927751 0.11192702 0.58961651 0.20888945 0.33468949 0.17845183 0.54071304 0.08435867 0.17725950 0.21595185 0.36424889 0.58877092 0.04745933 0.12684988 0.60331026 0.77724268 0.33447585 0.17742642 0.04110271 0.08464288 0.17948713 0.71408853 0.87024519 0.59129291 0.53573275 0.61638549 0.59086883 0.21072066 0.83440736 0.17830447 0.54094792 0.58464824 0.17763233 0.21579932 0.86075107 0.58977486 0.04507378 0.59464330 0.59647180 0.74648016 0.83456624 0.17741267 0.04090785 0.58462851 0.17879319 0.71446297 0.01124137 0.59364031 0.14943820 0.93354207 0.17507787 0.60116833 0.18329121 0.17369256 0.15579803 0.26345542 0.59424889 0.10625598 0.09065726 0.62367236 0.70312173 0.93353396 0.17381231 0.10102040 0.18411497 0.17571896 0.65429596 0.94172168 0.62328980 0.52103068 0.51382476 0.59505588 0.15283208 0.43382301 0.17477538 0.60074553 0.68364470 0.17406705 0.15568027 0.76105277 0.59475566 0.10543692 0.43347458 0.17391956 0.10123092 0.68391043 0.17528859 0.65441735 0.43144945 0.75484749 0.66200799 0.43498504 0.68850076 0.65326822 0.78219891 0.68028699 0.71623133 0.27546287 0.68164967 0.38454705 0.55304457 0.67797042 0.88948243 0.14027508 0.66228644 0.57345631 0.43625093 0.79162714 0.65857944 0.55960592 0.67485350 0.46397000 position of ions in cartesian coordinates (Angst): 6.50956329 7.79065139 0.68155712 6.51243795 9.75478608 4.81833174 0.76276015 7.78556842 2.09117850 0.76616095 9.71182550 3.45032186 6.59014669 13.72062613 4.75526549 0.80816125 13.63594620 3.32052649 6.52488382 11.61479134 0.71274112 6.47958739 5.81787287 4.79310314 0.77205119 11.62265057 2.11016570 0.73163164 5.79869992 3.40076838 2.71723955 16.76610117 5.58808140 6.51127522 7.79920253 6.12268094 6.51609639 9.72885054 10.17134863 0.76568408 7.83169174 7.52266691 0.76978123 9.82251518 8.79901382 6.51768947 13.61098318 10.30833051 0.78297609 13.75519056 8.92300573 6.52043876 11.75370707 6.08856254 6.48017262 5.79898813 10.21603770 0.77087230 11.82467159 7.49898392 0.73467741 5.82951203 8.82988213 2.67560209 7.78918602 0.68019651 2.67732453 9.78472140 4.82455232 4.59057392 7.79447388 2.09111878 4.59368599 9.72144895 3.45372650 2.74163970 13.73505041 4.70718610 4.67988038 13.65708978 3.33233770 2.69604456 11.60622071 0.73497062 2.64706969 5.82262153 4.79150767 4.62358771 11.63461188 2.11210340 4.56337344 5.80633552 3.40159158 2.67549473 7.81465708 6.11238804 2.68099722 9.72918155 10.18037520 4.58994310 7.81110356 7.51635344 4.59494097 9.78914715 8.80384811 2.69443868 13.58839094 10.33353635 4.58993030 13.69417139 8.90534111 2.68358513 11.78536659 6.08436180 2.64967507 5.79842944 10.21743538 4.59742083 11.77253963 7.49555230 4.56360502 5.81686007 8.82774459 4.50484284 16.76225741 8.11258134 2.77972247 15.07303077 5.62754539 0.85770795 14.93274566 2.26378928 2.56475903 4.51950674 5.85984780 0.64644892 4.48930955 2.34032635 2.79127567 14.91133007 0.51432910 0.97206332 15.27955631 8.42318101 2.56312189 4.49353700 0.44544075 0.64862685 4.54572695 7.73876306 6.66877592 14.97520250 5.80587510 4.72342365 14.96446216 2.28363458 6.39414704 4.51577467 5.86239326 4.48021793 4.49875192 2.33867334 6.59602152 14.93675606 0.48847627 4.55681107 15.10636410 8.08979958 6.39536455 4.49318876 0.44332901 4.48006673 4.52815209 7.74282097 0.08614374 15.03465322 1.61950063 7.15382624 4.43405715 6.51501750 1.40457887 4.39897251 1.68842376 2.01888523 15.05006624 1.15152368 0.69471565 15.79525092 7.61991300 7.15376409 4.40200533 1.09478434 1.41089143 4.45029352 7.09077544 7.21650741 15.78556213 5.64654495 3.93749052 15.07050423 1.65628099 3.32442911 4.42639623 6.51043550 5.23883770 4.40845692 1.68714756 5.83202348 15.06290080 1.14264732 3.32175905 4.40472156 1.09706580 5.24087402 4.43939389 7.09209097 3.30624028 19.11741850 7.17435271 3.33333386 17.43710795 7.07963755 5.99406847 17.22908437 7.76198514 2.11089952 17.26359587 4.16743636 4.23803584 17.17041445 9.63955236 1.07494197 16.77319884 6.21469513 3.34303450 20.04890727 7.13719662 4.28831613 17.09147471 5.02816352 -------------------------------------------------------------------------------------------------------- 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 810214. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9199. 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 2352 Maximum index for augmentation-charges 4217 (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) : 0.2103021E+04 (-0.1160353E+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 = 23810.91030529 -Hartree energ DENC = -37985.08301227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.12298088 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01392692 eigenvalues EBANDS = -533.03062300 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2103.02093071 eV energy without entropy = 2103.00700379 energy(sigma->0) = 2103.01628840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2168 total energy-change (2. order) :-0.2244836E+04 (-0.2154741E+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 = 23810.91030529 -Hartree energ DENC = -37985.08301227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.12298088 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01932150 eigenvalues EBANDS = -2777.87249179 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.81554351 eV energy without entropy = -141.83486501 energy(sigma->0) = -141.82198401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.3243212E+03 (-0.3210041E+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 = 23810.91030529 -Hartree energ DENC = -37985.08301227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.12298088 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02339455 eigenvalues EBANDS = -3102.15095662 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.13672438 eV energy without entropy = -466.11332983 energy(sigma->0) = -466.12892620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1280687E+02 (-0.1275373E+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 = 23810.91030529 -Hartree energ DENC = -37985.08301227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.12298088 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02617462 eigenvalues EBANDS = -3114.95504343 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.94359127 eV energy without entropy = -478.91741665 energy(sigma->0) = -478.93486639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.4710790E+00 (-0.4708553E+00) number of electron 326.0000252 magnetization augmentation part 12.2217875 magnetization Broyden mixing: rms(total) = 0.42714E+01 rms(broyden)= 0.42680E+01 rms(prec ) = 0.44580E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.91030529 -Hartree energ DENC = -37985.08301227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.12298088 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02626152 eigenvalues EBANDS = -3115.42603549 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.41467022 eV energy without entropy = -479.38840870 energy(sigma->0) = -479.40591638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) : 0.3187510E+02 (-0.1438324E+02) number of electron 326.0000222 magnetization augmentation part 9.4468182 magnetization Broyden mixing: rms(total) = 0.27065E+01 rms(broyden)= 0.27046E+01 rms(prec ) = 0.27654E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9067 0.9067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.91030529 -Hartree energ DENC = -38392.35579063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.44818736 PAW double counting = 19889.13347034 -19220.19325308 entropy T*S EENTRO = 0.01862314 eigenvalues EBANDS = -2696.38299002 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.53957338 eV energy without entropy = -447.55819652 energy(sigma->0) = -447.54578110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.8511076E+00 (-0.6044747E+01) number of electron 326.0000229 magnetization augmentation part 9.1247450 magnetization Broyden mixing: rms(total) = 0.13674E+01 rms(broyden)= 0.13657E+01 rms(prec ) = 0.14368E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9943 1.1972 0.7915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.91030529 -Hartree energ DENC = -38446.14920161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.47642609 PAW double counting = 26833.16592173 -26164.26278705 entropy T*S EENTRO = -0.01565158 eigenvalues EBANDS = -2647.39756808 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.39068100 eV energy without entropy = -448.37502942 energy(sigma->0) = -448.38546381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2504 total energy-change (2. order) : 0.1550180E+01 (-0.8621703E+00) number of electron 326.0000220 magnetization augmentation part 9.0247443 magnetization Broyden mixing: rms(total) = 0.10027E+01 rms(broyden)= 0.10003E+01 rms(prec ) = 0.10828E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0181 1.2797 1.2797 0.4949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.91030529 -Hartree energ DENC = -38453.92481738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.06323023 PAW double counting = 30776.29757330 -30107.01362363 entropy T*S EENTRO = 0.00531946 eigenvalues EBANDS = -2641.06036235 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.84050087 eV energy without entropy = -446.84582033 energy(sigma->0) = -446.84227403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.3528118E+00 (-0.1511887E+01) number of electron 326.0000233 magnetization augmentation part 9.4261127 magnetization Broyden mixing: rms(total) = 0.55406E+00 rms(broyden)= 0.54995E+00 rms(prec ) = 0.64109E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1382 2.2144 0.9621 0.9621 0.4143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.91030529 -Hartree energ DENC = -38470.99054471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.36613817 PAW double counting = 32809.33923137 -32139.87455404 entropy T*S EENTRO = -0.01371206 eigenvalues EBANDS = -2625.10642728 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.48768905 eV energy without entropy = -446.47397700 energy(sigma->0) = -446.48311837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2192 total energy-change (2. order) : 0.5054690E+00 (-0.8859877E-01) number of electron 326.0000219 magnetization augmentation part 9.1251344 magnetization Broyden mixing: rms(total) = 0.54788E+00 rms(broyden)= 0.54425E+00 rms(prec ) = 0.61693E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0870 2.2723 1.0456 1.0456 0.7169 0.3547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.91030529 -Hartree energ DENC = -38501.75712082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42509045 PAW double counting = 34904.05680834 -34234.81967259 entropy T*S EENTRO = -0.01483746 eigenvalues EBANDS = -2596.66466746 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98222004 eV energy without entropy = -445.96738258 energy(sigma->0) = -445.97727422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.1502945E+00 (-0.3490938E+00) number of electron 326.0000231 magnetization augmentation part 9.3308345 magnetization Broyden mixing: rms(total) = 0.40493E+00 rms(broyden)= 0.40057E+00 rms(prec ) = 0.46782E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0619 2.3053 1.3296 0.9519 0.9519 0.5186 0.3142 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.91030529 -Hartree energ DENC = -38507.40180371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.74061137 PAW double counting = 34952.84063826 -34283.51541684 entropy T*S EENTRO = -0.02527141 eigenvalues EBANDS = -2591.26286271 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.83192554 eV energy without entropy = -445.80665413 energy(sigma->0) = -445.82350174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) : 0.7024867E-01 (-0.1465627E+00) number of electron 326.0000222 magnetization augmentation part 9.1613549 magnetization Broyden mixing: rms(total) = 0.22969E+00 rms(broyden)= 0.22661E+00 rms(prec ) = 0.25562E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0748 2.1337 1.8223 0.8989 0.8989 0.9592 0.5089 0.3019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.91030529 -Hartree energ DENC = -38506.22158017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92798407 PAW double counting = 34943.58905846 -34274.24216931 entropy T*S EENTRO = -0.05269885 eigenvalues EBANDS = -2592.55445057 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76167687 eV energy without entropy = -445.70897802 energy(sigma->0) = -445.74411059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1246304E-01 (-0.6779956E-01) number of electron 326.0000229 magnetization augmentation part 9.2909155 magnetization Broyden mixing: rms(total) = 0.24040E+00 rms(broyden)= 0.23882E+00 rms(prec ) = 0.27812E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1429 2.4168 2.4168 0.9098 0.9098 0.8694 0.8694 0.4604 0.2913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.91030529 -Hartree energ DENC = -38505.63528706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.83348789 PAW double counting = 34761.82217408 -34092.38030140 entropy T*S EENTRO = -0.06659053 eigenvalues EBANDS = -2593.13980239 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.77413991 eV energy without entropy = -445.70754938 energy(sigma->0) = -445.75194307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) : 0.3062846E-01 (-0.2877758E-01) number of electron 326.0000225 magnetization augmentation part 9.2127329 magnetization Broyden mixing: rms(total) = 0.64158E-01 rms(broyden)= 0.61323E-01 rms(prec ) = 0.70019E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1744 2.6730 2.5027 1.1461 0.8875 0.8875 0.8681 0.8681 0.4473 0.2895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.91030529 -Hartree energ DENC = -38505.18174085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92170269 PAW double counting = 34644.89127911 -33975.41818207 entropy T*S EENTRO = -0.07504840 eigenvalues EBANDS = -2593.67370142 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.74351145 eV energy without entropy = -445.66846305 energy(sigma->0) = -445.71849532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.5373478E-02 (-0.1199136E-02) number of electron 326.0000225 magnetization augmentation part 9.2235921 magnetization Broyden mixing: rms(total) = 0.45408E-01 rms(broyden)= 0.45346E-01 rms(prec ) = 0.51834E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1385 2.7453 2.4813 1.2293 0.9241 0.9241 0.7967 0.7967 0.7426 0.4548 0.2900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.91030529 -Hartree energ DENC = -38505.12701710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95987677 PAW double counting = 34600.33325703 -33930.83520476 entropy T*S EENTRO = -0.07665832 eigenvalues EBANDS = -2593.79531806 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.74888493 eV energy without entropy = -445.67222661 energy(sigma->0) = -445.72333216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.7391863E-04 (-0.3478309E-03) number of electron 326.0000225 magnetization augmentation part 9.2300226 magnetization Broyden mixing: rms(total) = 0.21664E-01 rms(broyden)= 0.21621E-01 rms(prec ) = 0.25289E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1342 2.9252 2.4129 1.3818 0.9989 0.9989 0.8699 0.7715 0.7715 0.2898 0.4492 0.6063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.91030529 -Hartree energ DENC = -38505.54114906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98930365 PAW double counting = 34597.11420575 -33927.61897106 entropy T*S EENTRO = -0.07822281 eigenvalues EBANDS = -2593.40615698 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.74881101 eV energy without entropy = -445.67058820 energy(sigma->0) = -445.72273674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1778399E-02 (-0.1860099E-03) number of electron 326.0000226 magnetization augmentation part 9.2340445 magnetization Broyden mixing: rms(total) = 0.12549E-01 rms(broyden)= 0.12293E-01 rms(prec ) = 0.15451E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1825 2.9453 2.3136 2.3136 0.9185 0.9185 0.9349 0.9349 0.7805 0.7805 0.2899 0.4508 0.6090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.91030529 -Hartree energ DENC = -38505.90471495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02016361 PAW double counting = 34595.47699701 -33925.98654497 entropy T*S EENTRO = -0.07993695 eigenvalues EBANDS = -2593.06873266 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75058941 eV energy without entropy = -445.67065246 energy(sigma->0) = -445.72394376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.2425042E-02 (-0.3686448E-04) number of electron 326.0000226 magnetization augmentation part 9.2327712 magnetization Broyden mixing: rms(total) = 0.83643E-02 rms(broyden)= 0.83623E-02 rms(prec ) = 0.10587E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2346 3.2542 2.5803 2.3082 0.9790 0.9790 1.1045 1.1045 0.7971 0.7971 0.8073 0.2899 0.4508 0.5976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.91030529 -Hartree energ DENC = -38505.86416281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03212636 PAW double counting = 34601.07091574 -33931.58646093 entropy T*S EENTRO = -0.07985438 eigenvalues EBANDS = -2593.11775793 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75301445 eV energy without entropy = -445.67316007 energy(sigma->0) = -445.72639632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.2412436E-02 (-0.7010219E-04) number of electron 326.0000226 magnetization augmentation part 9.2378471 magnetization Broyden mixing: rms(total) = 0.21330E-01 rms(broyden)= 0.21300E-01 rms(prec ) = 0.24925E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2138 3.3028 2.4437 2.4437 1.1703 1.1703 0.9818 0.9818 0.7966 0.7966 0.2899 0.8579 0.4508 0.6922 0.6154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.91030529 -Hartree energ DENC = -38505.41015700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01737214 PAW double counting = 34585.71986132 -33916.23389388 entropy T*S EENTRO = -0.08031197 eigenvalues EBANDS = -2593.56047699 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75542689 eV energy without entropy = -445.67511491 energy(sigma->0) = -445.72865623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) :-0.9000384E-03 (-0.6588803E-04) number of electron 326.0000225 magnetization augmentation part 9.2290371 magnetization Broyden mixing: rms(total) = 0.14331E-01 rms(broyden)= 0.14093E-01 rms(prec ) = 0.16234E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3005 3.9656 2.5053 2.2252 2.2252 0.9850 0.9850 1.0562 1.0562 0.7994 0.7994 0.2899 0.8473 0.4506 0.7112 0.6054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.91030529 -Hartree energ DENC = -38505.27699691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02183700 PAW double counting = 34591.87563640 -33922.39094071 entropy T*S EENTRO = -0.07859095 eigenvalues EBANDS = -2593.69945124 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75632692 eV energy without entropy = -445.67773597 energy(sigma->0) = -445.73012994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) :-0.1265244E-02 (-0.3112143E-04) number of electron 326.0000225 magnetization augmentation part 9.2322673 magnetization Broyden mixing: rms(total) = 0.40687E-02 rms(broyden)= 0.40550E-02 rms(prec ) = 0.45714E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3230 4.3909 2.8299 2.4133 2.0335 1.1310 1.1310 1.0174 1.0174 0.2899 0.8045 0.8045 0.8155 0.8155 0.4505 0.6114 0.6114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.91030529 -Hartree energ DENC = -38504.99158598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01476602 PAW double counting = 34591.88632316 -33922.39769376 entropy T*S EENTRO = -0.07913279 eigenvalues EBANDS = -2593.98244831 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75759217 eV energy without entropy = -445.67845938 energy(sigma->0) = -445.73121457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.3755883E-03 (-0.1125916E-04) number of electron 326.0000225 magnetization augmentation part 9.2328657 magnetization Broyden mixing: rms(total) = 0.14327E-02 rms(broyden)= 0.14022E-02 rms(prec ) = 0.15855E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3655 5.4717 3.0016 2.4986 1.5455 1.5455 1.1384 0.9227 0.9227 0.9824 0.9824 0.7787 0.7787 0.2899 0.4505 0.6898 0.6497 0.5653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.91030529 -Hartree energ DENC = -38505.02712526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01993735 PAW double counting = 34596.91020801 -33927.42301478 entropy T*S EENTRO = -0.07932368 eigenvalues EBANDS = -2593.95082890 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75796776 eV energy without entropy = -445.67864408 energy(sigma->0) = -445.73152653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1712 total energy-change (2. order) :-0.2247720E-03 (-0.5905803E-05) number of electron 326.0000225 magnetization augmentation part 9.2321835 magnetization Broyden mixing: rms(total) = 0.15392E-02 rms(broyden)= 0.15330E-02 rms(prec ) = 0.16734E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4149 6.3871 3.1545 2.3797 2.1551 1.0945 1.0945 1.1202 1.1202 0.9357 0.9357 0.7987 0.7987 0.2899 0.4505 0.7784 0.6876 0.6876 0.5998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.91030529 -Hartree energ DENC = -38505.03050768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02285206 PAW double counting = 34599.41962440 -33929.93404629 entropy T*S EENTRO = -0.07938873 eigenvalues EBANDS = -2593.94890579 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75819253 eV energy without entropy = -445.67880380 energy(sigma->0) = -445.73172962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1336636E-03 (-0.3508618E-05) number of electron 326.0000225 magnetization augmentation part 9.2323693 magnetization Broyden mixing: rms(total) = 0.77106E-03 rms(broyden)= 0.76597E-03 rms(prec ) = 0.89649E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4171 6.7354 3.1355 2.3505 2.0791 1.6209 1.0451 1.0451 1.0359 1.0359 0.9036 0.9036 0.2899 0.7747 0.7747 0.7813 0.7813 0.4505 0.5909 0.5909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.91030529 -Hartree energ DENC = -38504.90806618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01713716 PAW double counting = 34597.14754615 -33927.66072037 entropy T*S EENTRO = -0.07932418 eigenvalues EBANDS = -2594.06707827 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75832619 eV energy without entropy = -445.67900202 energy(sigma->0) = -445.73188480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.6001993E-04 (-0.8104992E-06) number of electron 326.0000225 magnetization augmentation part 9.2320813 magnetization Broyden mixing: rms(total) = 0.17171E-02 rms(broyden)= 0.17139E-02 rms(prec ) = 0.19903E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4420 7.1080 2.9879 2.4545 2.4545 1.6014 1.2143 1.0113 1.0113 1.0336 1.0336 0.9366 0.9366 0.2899 0.8002 0.8002 0.4505 0.7816 0.6664 0.6664 0.6003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.91030529 -Hartree energ DENC = -38504.90149890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01806467 PAW double counting = 34596.33526540 -33926.84891531 entropy T*S EENTRO = -0.07926369 eigenvalues EBANDS = -2594.07421788 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75838621 eV energy without entropy = -445.67912252 energy(sigma->0) = -445.73196498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.6179132E-04 (-0.3972720E-06) number of electron 326.0000225 magnetization augmentation part 9.2321336 magnetization Broyden mixing: rms(total) = 0.16111E-02 rms(broyden)= 0.16110E-02 rms(prec ) = 0.18614E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4689 7.4299 3.1276 2.5978 2.5978 1.5185 1.5185 1.0173 1.0173 1.1126 0.9447 0.9447 0.9845 0.9845 0.2899 0.7892 0.7892 0.4505 0.7602 0.7602 0.6058 0.6058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.91030529 -Hartree energ DENC = -38504.86686483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01746383 PAW double counting = 34595.83512964 -33926.34823058 entropy T*S EENTRO = -0.07926202 eigenvalues EBANDS = -2594.10886355 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75844800 eV energy without entropy = -445.67918598 energy(sigma->0) = -445.73202733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.3528521E-04 (-0.3159254E-06) number of electron 326.0000225 magnetization augmentation part 9.2326491 magnetization Broyden mixing: rms(total) = 0.31706E-03 rms(broyden)= 0.28252E-03 rms(prec ) = 0.32465E-03 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4904 7.6149 3.0438 3.0438 2.5661 1.6412 1.6412 1.0649 1.0649 1.2862 0.2899 0.9499 0.9499 0.9827 0.9827 0.7965 0.7965 0.9043 0.4505 0.7557 0.7557 0.6036 0.6036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.91030529 -Hartree energ DENC = -38504.85086718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01733186 PAW double counting = 34595.91828577 -33926.43121172 entropy T*S EENTRO = -0.07935805 eigenvalues EBANDS = -2594.12484346 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75848329 eV energy without entropy = -445.67912524 energy(sigma->0) = -445.73203061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1995881E-04 (-0.2107452E-06) number of electron 326.0000225 magnetization augmentation part 9.2328659 magnetization Broyden mixing: rms(total) = 0.10344E-02 rms(broyden)= 0.10304E-02 rms(prec ) = 0.11862E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4930 7.7220 3.4277 2.9589 2.3214 2.2347 1.0964 1.0964 1.2597 1.2597 1.0846 1.0846 0.9405 0.9405 0.2899 0.9326 0.9326 0.7881 0.7881 0.4505 0.7586 0.7586 0.6060 0.6060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.91030529 -Hartree energ DENC = -38504.84123010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01747086 PAW double counting = 34595.90279031 -33926.41586109 entropy T*S EENTRO = -0.07940321 eigenvalues EBANDS = -2594.13444951 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75850325 eV energy without entropy = -445.67910004 energy(sigma->0) = -445.73203551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.6552389E-05 (-0.8139900E-07) number of electron 326.0000225 magnetization augmentation part 9.2328659 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.91030529 -Hartree energ DENC = -38504.83324849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01762447 PAW double counting = 34596.21794497 -33926.73122633 entropy T*S EENTRO = -0.07935872 eigenvalues EBANDS = -2594.14242519 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75850980 eV energy without entropy = -445.67915108 energy(sigma->0) = -445.73205689 -------------------------------------------------------------------------------------------------------- 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 -89.9077 2 -89.9133 3 -89.9016 4 -89.8892 5 -90.0590 6 -90.0789 7 -89.7703 8 -90.2461 9 -89.7750 10 -90.2379 11 -89.8175 12 -89.8636 13 -89.9020 14 -89.8866 15 -89.9723 16 -90.1112 17 -90.0767 18 -89.8934 19 -90.2372 20 -89.9326 21 -90.2504 22 -89.8983 23 -89.9310 24 -89.9058 25 -89.8879 26 -90.0222 27 -90.0987 28 -89.7512 29 -90.2516 30 -89.7784 31 -90.2390 32 -89.8757 33 -89.9031 34 -89.8773 35 -89.9540 36 -90.0687 37 -90.1938 38 -89.8961 39 -90.2305 40 -89.9325 41 -90.2463 42 -90.1178 43 -76.0824 44 -76.7948 45 -77.0253 46 -77.0236 47 -76.7458 48 -76.3266 49 -77.0210 50 -77.0291 51 -76.4277 52 -76.7971 53 -77.0139 54 -77.0224 55 -76.7908 56 -76.4955 57 -77.0269 58 -77.0189 59 -39.9738 60 -40.3312 61 -40.3590 62 -39.9177 63 -39.6546 64 -40.3619 65 -40.3354 66 -39.9429 67 -39.9493 68 -40.3426 69 -40.3575 70 -39.9078 71 -40.3564 72 -40.3284 73 -38.3164 74 -68.0824 75 -80.2986 76 -79.4070 77 -80.3099 78 -79.5451 79 -78.0387 80 -79.2723 E-fermi : -0.9240 XC(G=0): -5.5322 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.7151 2.00000 2 -24.2195 2.00000 3 -24.0017 2.00000 4 -23.2758 2.00000 5 -22.9250 2.00000 6 -22.5399 2.00000 7 -21.7627 2.00000 8 -21.7195 2.00000 9 -21.6283 2.00000 10 -21.2329 2.00000 11 -21.2313 2.00000 12 -21.2300 2.00000 13 -21.2262 2.00000 14 -21.0429 2.00000 15 -21.0038 2.00000 16 -20.7934 2.00000 17 -20.7332 2.00000 18 -20.6701 2.00000 19 -20.5250 2.00000 20 -20.4816 2.00000 21 -20.4254 2.00000 22 -20.0492 2.00000 23 -14.8411 2.00000 24 -12.4063 2.00000 25 -11.7151 2.00000 26 -11.4012 2.00000 27 -11.3347 2.00000 28 -10.9701 2.00000 29 -10.9158 2.00000 30 -10.7806 2.00000 31 -10.5995 2.00000 32 -10.4500 2.00000 33 -10.4455 2.00000 34 -10.3345 2.00000 35 -10.3259 2.00000 36 -10.1888 2.00000 37 -10.1441 2.00000 38 -10.0983 2.00000 39 -10.0864 2.00000 40 -10.0432 2.00000 41 -9.6999 2.00000 42 -9.6849 2.00000 43 -9.6624 2.00000 44 -9.5976 2.00000 45 -9.5306 2.00000 46 -9.3197 2.00000 47 -9.2346 2.00000 48 -9.2117 2.00000 49 -9.0774 2.00000 50 -8.8699 2.00000 51 -8.8608 2.00000 52 -8.7138 2.00000 53 -8.6677 2.00000 54 -8.5053 2.00000 55 -8.3163 2.00000 56 -8.1232 2.00000 57 -7.8922 2.00000 58 -7.8609 2.00000 59 -7.7859 2.00000 60 -7.7434 2.00000 61 -7.6872 2.00000 62 -7.6200 2.00000 63 -7.4749 2.00000 64 -7.2812 2.00000 65 -7.1567 2.00000 66 -7.0325 2.00000 67 -6.9963 2.00000 68 -6.9567 2.00000 69 -6.8851 2.00000 70 -6.8806 2.00000 71 -6.7914 2.00000 72 -6.6665 2.00000 73 -6.6190 2.00000 74 -6.5165 2.00000 75 -6.3681 2.00000 76 -6.3169 2.00000 77 -6.2554 2.00000 78 -6.2458 2.00000 79 -6.1524 2.00000 80 -6.0937 2.00000 81 -5.8813 2.00000 82 -5.8445 2.00000 83 -5.7701 2.00000 84 -5.7499 2.00000 85 -5.6237 2.00000 86 -5.5864 2.00000 87 -5.5138 2.00000 88 -5.4722 2.00000 89 -5.4598 2.00000 90 -5.2083 2.00000 91 -5.1563 2.00000 92 -5.0828 2.00000 93 -5.0699 2.00000 94 -5.0461 2.00000 95 -5.0435 2.00000 96 -4.9886 2.00000 97 -4.8985 2.00000 98 -4.8168 2.00000 99 -4.7973 2.00000 100 -4.7612 2.00000 101 -4.7512 2.00000 102 -4.7053 2.00000 103 -4.6865 2.00000 104 -4.6568 2.00000 105 -4.6335 2.00000 106 -4.6071 2.00000 107 -4.5777 2.00000 108 -4.5019 2.00000 109 -4.4742 2.00000 110 -4.4572 2.00000 111 -4.4249 2.00000 112 -4.3075 2.00000 113 -4.2681 2.00000 114 -4.2185 2.00000 115 -4.1606 2.00000 116 -4.1505 2.00000 117 -4.1151 2.00000 118 -4.0969 2.00000 119 -4.0482 2.00000 120 -4.0215 2.00000 121 -3.9548 2.00000 122 -3.8266 2.00000 123 -3.8016 2.00000 124 -3.7660 2.00000 125 -3.7094 2.00000 126 -3.6308 2.00000 127 -3.6047 2.00000 128 -3.5885 2.00000 129 -3.5487 2.00000 130 -3.5333 2.00000 131 -3.4981 2.00000 132 -3.4518 2.00000 133 -3.3562 2.00000 134 -3.2826 2.00000 135 -3.2202 2.00000 136 -3.1961 2.00000 137 -2.9381 2.00000 138 -2.6620 2.00000 139 -2.6471 2.00000 140 -2.5884 2.00000 141 -2.4808 2.00000 142 -2.3906 2.00000 143 -2.3735 2.00000 144 -2.3654 2.00000 145 -2.3392 2.00000 146 -2.2830 2.00000 147 -2.2799 2.00000 148 -2.2668 2.00000 149 -2.2382 2.00000 150 -2.2264 2.00000 151 -2.2065 2.00000 152 -2.1314 2.00000 153 -2.0533 2.00000 154 -2.0127 2.00000 155 -1.9978 2.00000 156 -1.8801 2.00000 157 -1.8185 2.00000 158 -1.7144 2.00000 159 -1.6405 2.00000 160 -1.4891 2.00048 161 -1.0853 1.98345 162 -0.9720 1.39425 163 -0.9300 1.05098 164 -0.6385 -0.06147 165 0.2658 -0.00000 166 0.5857 -0.00000 167 0.5937 -0.00000 168 0.6529 -0.00000 169 0.6601 -0.00000 170 0.6615 -0.00000 171 0.8474 -0.00000 172 0.8760 -0.00000 173 0.9258 -0.00000 174 0.9322 -0.00000 175 1.0067 -0.00000 176 1.1373 -0.00000 177 1.1739 -0.00000 178 1.3178 -0.00000 179 1.5586 -0.00000 180 1.5725 -0.00000 181 1.6604 -0.00000 182 1.6757 -0.00000 183 2.0194 -0.00000 184 2.0303 -0.00000 185 2.0879 -0.00000 186 2.1676 -0.00000 187 2.2293 -0.00000 188 2.2597 -0.00000 189 2.3570 -0.00000 190 2.3893 -0.00000 191 2.4168 -0.00000 192 2.4414 -0.00000 193 2.4870 -0.00000 194 2.5326 -0.00000 195 2.5652 -0.00000 196 2.7577 -0.00000 197 2.7641 -0.00000 198 2.7993 -0.00000 199 2.9424 -0.00000 200 3.0486 -0.00000 201 3.1127 -0.00000 202 3.1317 -0.00000 203 3.1419 -0.00000 204 3.1722 -0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.7143 2.00000 2 -24.2186 2.00000 3 -24.0015 2.00000 4 -23.2767 2.00000 5 -22.9230 2.00000 6 -22.5389 2.00000 7 -21.6062 2.00000 8 -21.6038 2.00000 9 -21.5729 2.00000 10 -21.5708 2.00000 11 -21.4653 2.00000 12 -21.4349 2.00000 13 -20.9138 2.00000 14 -20.9119 2.00000 15 -20.8748 2.00000 16 -20.8717 2.00000 17 -20.6709 2.00000 18 -20.6179 2.00000 19 -20.6098 2.00000 20 -20.5039 2.00000 21 -20.4713 2.00000 22 -20.0494 2.00000 23 -14.8401 2.00000 24 -11.8750 2.00000 25 -11.8741 2.00000 26 -11.2349 2.00000 27 -11.2250 2.00000 28 -10.9912 2.00000 29 -10.9850 2.00000 30 -10.8713 2.00000 31 -10.8655 2.00000 32 -10.6955 2.00000 33 -10.6676 2.00000 34 -10.5488 2.00000 35 -10.5257 2.00000 36 -10.3428 2.00000 37 -10.3347 2.00000 38 -10.3068 2.00000 39 -10.2886 2.00000 40 -9.7413 2.00000 41 -9.7163 2.00000 42 -9.6155 2.00000 43 -9.6004 2.00000 44 -9.5538 2.00000 45 -9.4488 2.00000 46 -9.4433 2.00000 47 -9.3936 2.00000 48 -9.3086 2.00000 49 -9.2482 2.00000 50 -8.7090 2.00000 51 -8.6773 2.00000 52 -8.5507 2.00000 53 -8.5071 2.00000 54 -8.4899 2.00000 55 -8.4082 2.00000 56 -8.2416 2.00000 57 -8.0728 2.00000 58 -7.6954 2.00000 59 -7.6189 2.00000 60 -7.5874 2.00000 61 -7.5716 2.00000 62 -7.4864 2.00000 63 -7.3760 2.00000 64 -7.2586 2.00000 65 -7.0223 2.00000 66 -6.9164 2.00000 67 -6.8050 2.00000 68 -6.7175 2.00000 69 -6.6991 2.00000 70 -6.6238 2.00000 71 -6.4887 2.00000 72 -6.3837 2.00000 73 -6.2721 2.00000 74 -6.1852 2.00000 75 -6.1555 2.00000 76 -6.0768 2.00000 77 -6.0163 2.00000 78 -5.9803 2.00000 79 -5.9507 2.00000 80 -5.8355 2.00000 81 -5.8084 2.00000 82 -5.6964 2.00000 83 -5.6203 2.00000 84 -5.5118 2.00000 85 -5.5095 2.00000 86 -5.4487 2.00000 87 -5.4208 2.00000 88 -5.4115 2.00000 89 -5.3586 2.00000 90 -5.2771 2.00000 91 -5.2674 2.00000 92 -5.2335 2.00000 93 -5.1795 2.00000 94 -5.1116 2.00000 95 -5.0829 2.00000 96 -5.0315 2.00000 97 -5.0089 2.00000 98 -4.9713 2.00000 99 -4.9607 2.00000 100 -4.9156 2.00000 101 -4.8794 2.00000 102 -4.8026 2.00000 103 -4.7418 2.00000 104 -4.7022 2.00000 105 -4.6285 2.00000 106 -4.5888 2.00000 107 -4.5674 2.00000 108 -4.5428 2.00000 109 -4.5220 2.00000 110 -4.4710 2.00000 111 -4.4490 2.00000 112 -4.3814 2.00000 113 -4.3418 2.00000 114 -4.2919 2.00000 115 -4.2486 2.00000 116 -4.2122 2.00000 117 -4.1870 2.00000 118 -4.1537 2.00000 119 -4.0903 2.00000 120 -4.0236 2.00000 121 -4.0047 2.00000 122 -3.9517 2.00000 123 -3.9217 2.00000 124 -3.9014 2.00000 125 -3.8320 2.00000 126 -3.8222 2.00000 127 -3.7417 2.00000 128 -3.6861 2.00000 129 -3.6619 2.00000 130 -3.5822 2.00000 131 -3.4408 2.00000 132 -3.3896 2.00000 133 -3.3631 2.00000 134 -3.3331 2.00000 135 -3.2870 2.00000 136 -3.2641 2.00000 137 -3.2299 2.00000 138 -3.1372 2.00000 139 -3.0995 2.00000 140 -3.0852 2.00000 141 -3.0407 2.00000 142 -2.9710 2.00000 143 -2.9169 2.00000 144 -2.9017 2.00000 145 -2.6063 2.00000 146 -2.5571 2.00000 147 -2.3820 2.00000 148 -2.3806 2.00000 149 -2.2646 2.00000 150 -2.2599 2.00000 151 -2.2297 2.00000 152 -2.2070 2.00000 153 -2.1876 2.00000 154 -2.1858 2.00000 155 -2.0853 2.00000 156 -2.0760 2.00000 157 -1.9611 2.00000 158 -1.9166 2.00000 159 -1.8890 2.00000 160 -1.8402 2.00000 161 -1.7833 2.00000 162 -1.7010 2.00000 163 -1.6574 2.00000 164 -0.9344 1.08826 165 0.3375 -0.00000 166 0.3522 -0.00000 167 0.8012 -0.00000 168 0.8043 -0.00000 169 1.4596 -0.00000 170 1.5156 -0.00000 171 1.5777 -0.00000 172 1.5913 -0.00000 173 1.6032 -0.00000 174 1.6246 -0.00000 175 1.7336 -0.00000 176 1.7534 -0.00000 177 1.9278 -0.00000 178 1.9564 -0.00000 179 2.1476 -0.00000 180 2.1746 -0.00000 181 2.1986 -0.00000 182 2.2108 -0.00000 183 2.3155 -0.00000 184 2.3262 -0.00000 185 2.3297 -0.00000 186 2.3527 -0.00000 187 2.3712 -0.00000 188 2.3863 -0.00000 189 2.5479 -0.00000 190 2.5624 -0.00000 191 2.5941 -0.00000 192 2.6139 -0.00000 193 2.7718 -0.00000 194 2.7978 -0.00000 195 3.2631 -0.00000 196 3.2783 -0.00000 197 3.3663 -0.00000 198 3.3897 -0.00000 199 3.4390 -0.00000 200 3.4583 -0.00000 201 3.4963 -0.00000 202 3.5038 -0.00000 203 3.5848 -0.00000 204 3.6243 -0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.7147 2.00000 2 -24.2190 2.00000 3 -24.0012 2.00000 4 -23.2755 2.00000 5 -22.9245 2.00000 6 -22.5394 2.00000 7 -21.7459 2.00000 8 -21.7372 2.00000 9 -21.6281 2.00000 10 -21.2322 2.00000 11 -21.2309 2.00000 12 -21.2305 2.00000 13 -21.2264 2.00000 14 -21.0428 2.00000 15 -21.0037 2.00000 16 -20.7704 2.00000 17 -20.7544 2.00000 18 -20.6728 2.00000 19 -20.5205 2.00000 20 -20.4799 2.00000 21 -20.4277 2.00000 22 -20.0495 2.00000 23 -14.8410 2.00000 24 -12.1610 2.00000 25 -12.1219 2.00000 26 -11.5102 2.00000 27 -11.4510 2.00000 28 -10.8501 2.00000 29 -10.7688 2.00000 30 -10.3993 2.00000 31 -10.3912 2.00000 32 -10.3719 2.00000 33 -10.3569 2.00000 34 -10.2767 2.00000 35 -10.1981 2.00000 36 -10.1971 2.00000 37 -10.1805 2.00000 38 -10.1416 2.00000 39 -10.1227 2.00000 40 -10.0921 2.00000 41 -10.0566 2.00000 42 -9.7266 2.00000 43 -9.7129 2.00000 44 -9.6694 2.00000 45 -9.6132 2.00000 46 -9.3879 2.00000 47 -9.3556 2.00000 48 -9.3241 2.00000 49 -9.1124 2.00000 50 -8.8388 2.00000 51 -8.8326 2.00000 52 -8.7756 2.00000 53 -8.7109 2.00000 54 -8.3261 2.00000 55 -8.3119 2.00000 56 -8.2851 2.00000 57 -8.1925 2.00000 58 -7.8271 2.00000 59 -7.7843 2.00000 60 -7.7011 2.00000 61 -7.6335 2.00000 62 -7.4375 2.00000 63 -7.2851 2.00000 64 -7.0272 2.00000 65 -6.9521 2.00000 66 -6.9152 2.00000 67 -6.8966 2.00000 68 -6.8896 2.00000 69 -6.8747 2.00000 70 -6.8299 2.00000 71 -6.7556 2.00000 72 -6.6757 2.00000 73 -6.6283 2.00000 74 -6.5864 2.00000 75 -6.4009 2.00000 76 -6.3439 2.00000 77 -6.2703 2.00000 78 -6.2193 2.00000 79 -6.1678 2.00000 80 -6.1466 2.00000 81 -6.0585 2.00000 82 -5.9079 2.00000 83 -5.8102 2.00000 84 -5.5717 2.00000 85 -5.5464 2.00000 86 -5.4911 2.00000 87 -5.4757 2.00000 88 -5.4631 2.00000 89 -5.4472 2.00000 90 -5.4261 2.00000 91 -5.4161 2.00000 92 -5.3450 2.00000 93 -5.2463 2.00000 94 -5.2050 2.00000 95 -5.1078 2.00000 96 -5.0573 2.00000 97 -5.0198 2.00000 98 -4.9539 2.00000 99 -4.8441 2.00000 100 -4.8395 2.00000 101 -4.7746 2.00000 102 -4.7330 2.00000 103 -4.7013 2.00000 104 -4.6584 2.00000 105 -4.6086 2.00000 106 -4.5871 2.00000 107 -4.5574 2.00000 108 -4.5382 2.00000 109 -4.4937 2.00000 110 -4.4042 2.00000 111 -4.3889 2.00000 112 -4.3289 2.00000 113 -4.2987 2.00000 114 -4.2282 2.00000 115 -4.1363 2.00000 116 -4.1340 2.00000 117 -4.0811 2.00000 118 -4.0107 2.00000 119 -3.9751 2.00000 120 -3.9141 2.00000 121 -3.7314 2.00000 122 -3.6969 2.00000 123 -3.6735 2.00000 124 -3.6399 2.00000 125 -3.6027 2.00000 126 -3.4942 2.00000 127 -3.4869 2.00000 128 -3.4792 2.00000 129 -3.4672 2.00000 130 -3.4611 2.00000 131 -3.3879 2.00000 132 -3.3473 2.00000 133 -3.3106 2.00000 134 -3.1930 2.00000 135 -3.1725 2.00000 136 -3.0161 2.00000 137 -2.9833 2.00000 138 -2.9515 2.00000 139 -2.8668 2.00000 140 -2.7922 2.00000 141 -2.7318 2.00000 142 -2.7230 2.00000 143 -2.6680 2.00000 144 -2.6114 2.00000 145 -2.3154 2.00000 146 -2.2557 2.00000 147 -2.2528 2.00000 148 -2.2307 2.00000 149 -2.2182 2.00000 150 -2.2050 2.00000 151 -2.0968 2.00000 152 -2.0610 2.00000 153 -2.0287 2.00000 154 -2.0111 2.00000 155 -1.8065 2.00000 156 -1.7199 2.00000 157 -1.6796 2.00000 158 -1.6209 2.00001 159 -1.5825 2.00003 160 -1.2988 2.02348 161 -1.2864 2.02795 162 -0.9803 1.45673 163 -0.9290 1.04257 164 -0.9120 0.89908 165 0.3027 -0.00000 166 0.3674 -0.00000 167 0.9107 -0.00000 168 0.9212 -0.00000 169 0.9352 -0.00000 170 0.9443 -0.00000 171 1.0128 -0.00000 172 1.0370 -0.00000 173 1.0492 -0.00000 174 1.0584 -0.00000 175 1.0712 -0.00000 176 1.1005 -0.00000 177 1.1264 -0.00000 178 1.1831 -0.00000 179 1.4549 -0.00000 180 1.4834 -0.00000 181 1.6288 -0.00000 182 1.6590 -0.00000 183 1.7129 -0.00000 184 1.7758 -0.00000 185 1.8158 -0.00000 186 1.8526 -0.00000 187 1.8998 -0.00000 188 1.9440 -0.00000 189 2.0439 -0.00000 190 2.0748 -0.00000 191 2.3237 -0.00000 192 2.4385 -0.00000 193 2.4472 -0.00000 194 2.4701 -0.00000 195 2.5210 -0.00000 196 2.5443 -0.00000 197 2.5769 -0.00000 198 2.6658 -0.00000 199 2.8286 -0.00000 200 2.9232 -0.00000 201 3.0170 -0.00000 202 3.0560 -0.00000 203 3.1041 -0.00000 204 3.1267 -0.00000 k-point 4 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.7146 2.00000 2 -24.2187 2.00000 3 -24.0016 2.00000 4 -23.2769 2.00000 5 -22.9234 2.00000 6 -22.5391 2.00000 7 -21.5940 2.00000 8 -21.5899 2.00000 9 -21.5877 2.00000 10 -21.5850 2.00000 11 -21.4656 2.00000 12 -21.4352 2.00000 13 -20.8997 2.00000 14 -20.8971 2.00000 15 -20.8890 2.00000 16 -20.8839 2.00000 17 -20.6759 2.00000 18 -20.6150 2.00000 19 -20.6066 2.00000 20 -20.5028 2.00000 21 -20.4733 2.00000 22 -20.0496 2.00000 23 -14.8401 2.00000 24 -11.6503 2.00000 25 -11.6451 2.00000 26 -11.6148 2.00000 27 -11.6061 2.00000 28 -11.0700 2.00000 29 -11.0620 2.00000 30 -11.0313 2.00000 31 -11.0091 2.00000 32 -10.5199 2.00000 33 -10.4878 2.00000 34 -10.4419 2.00000 35 -10.4179 2.00000 36 -10.0066 2.00000 37 -9.9519 2.00000 38 -9.9011 2.00000 39 -9.8918 2.00000 40 -9.8896 2.00000 41 -9.8716 2.00000 42 -9.8611 2.00000 43 -9.8304 2.00000 44 -9.5041 2.00000 45 -9.4855 2.00000 46 -9.4645 2.00000 47 -9.4620 2.00000 48 -9.4058 2.00000 49 -9.3344 2.00000 50 -9.2206 2.00000 51 -9.1468 2.00000 52 -8.3888 2.00000 53 -8.2839 2.00000 54 -8.2711 2.00000 55 -8.2657 2.00000 56 -8.2553 2.00000 57 -8.2106 2.00000 58 -8.1481 2.00000 59 -7.9260 2.00000 60 -7.4156 2.00000 61 -7.2243 2.00000 62 -7.0848 2.00000 63 -7.0414 2.00000 64 -6.9865 2.00000 65 -6.9113 2.00000 66 -6.8916 2.00000 67 -6.8525 2.00000 68 -6.7829 2.00000 69 -6.7720 2.00000 70 -6.6648 2.00000 71 -6.5677 2.00000 72 -6.5077 2.00000 73 -6.4716 2.00000 74 -6.4083 2.00000 75 -6.2631 2.00000 76 -6.1651 2.00000 77 -6.1330 2.00000 78 -6.0696 2.00000 79 -6.0018 2.00000 80 -5.8561 2.00000 81 -5.7928 2.00000 82 -5.6095 2.00000 83 -5.5961 2.00000 84 -5.5769 2.00000 85 -5.5641 2.00000 86 -5.4475 2.00000 87 -5.3851 2.00000 88 -5.3175 2.00000 89 -5.2914 2.00000 90 -5.2494 2.00000 91 -5.2267 2.00000 92 -5.1930 2.00000 93 -5.1727 2.00000 94 -5.1576 2.00000 95 -5.1509 2.00000 96 -5.1181 2.00000 97 -5.0692 2.00000 98 -5.0319 2.00000 99 -4.9231 2.00000 100 -4.8814 2.00000 101 -4.8427 2.00000 102 -4.8057 2.00000 103 -4.6512 2.00000 104 -4.5933 2.00000 105 -4.4881 2.00000 106 -4.4696 2.00000 107 -4.3919 2.00000 108 -4.3831 2.00000 109 -4.3768 2.00000 110 -4.3753 2.00000 111 -4.3399 2.00000 112 -4.2937 2.00000 113 -4.2445 2.00000 114 -4.2019 2.00000 115 -4.1617 2.00000 116 -4.1437 2.00000 117 -4.0995 2.00000 118 -4.0768 2.00000 119 -4.0678 2.00000 120 -4.0340 2.00000 121 -4.0264 2.00000 122 -4.0132 2.00000 123 -3.9916 2.00000 124 -3.9528 2.00000 125 -3.8997 2.00000 126 -3.8299 2.00000 127 -3.8104 2.00000 128 -3.7979 2.00000 129 -3.7228 2.00000 130 -3.6747 2.00000 131 -3.6374 2.00000 132 -3.6186 2.00000 133 -3.5334 2.00000 134 -3.4647 2.00000 135 -3.3699 2.00000 136 -3.2799 2.00000 137 -3.2320 2.00000 138 -3.1878 2.00000 139 -3.1331 2.00000 140 -3.0022 2.00000 141 -2.9767 2.00000 142 -2.9388 2.00000 143 -2.9236 2.00000 144 -2.9052 2.00000 145 -2.5409 2.00000 146 -2.5078 2.00000 147 -2.4761 2.00000 148 -2.4749 2.00000 149 -2.4311 2.00000 150 -2.4067 2.00000 151 -2.3614 2.00000 152 -2.3268 2.00000 153 -2.2264 2.00000 154 -2.2056 2.00000 155 -1.9969 2.00000 156 -1.9670 2.00000 157 -1.9058 2.00000 158 -1.8573 2.00000 159 -1.8321 2.00000 160 -1.7674 2.00000 161 -1.7086 2.00000 162 -1.6740 2.00000 163 -1.6317 2.00001 164 -0.9351 1.09419 165 1.0833 -0.00000 166 1.0937 -0.00000 167 1.1070 -0.00000 168 1.1105 -0.00000 169 1.2099 -0.00000 170 1.2123 -0.00000 171 1.2352 -0.00000 172 1.2430 -0.00000 173 1.2731 -0.00000 174 1.2896 -0.00000 175 1.3473 -0.00000 176 1.3502 -0.00000 177 1.6788 -0.00000 178 1.7170 -0.00000 179 1.7230 -0.00000 180 1.7413 -0.00000 181 2.0961 -0.00000 182 2.1032 -0.00000 183 2.1249 -0.00000 184 2.1346 -0.00000 185 2.5996 -0.00000 186 2.6287 -0.00000 187 2.6485 -0.00000 188 2.6771 -0.00000 189 2.7220 -0.00000 190 2.7662 -0.00000 191 2.8581 -0.00000 192 2.9362 -0.00000 193 3.0933 -0.00000 194 3.0981 -0.00000 195 3.1116 -0.00000 196 3.1152 -0.00000 197 3.2583 -0.00000 198 3.2927 -0.00000 199 3.3029 -0.00000 200 3.3380 -0.00000 201 3.6948 -0.00000 202 3.7214 -0.00000 203 3.7589 -0.00000 204 3.7655 -0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.200 26.792 0.001 0.001 0.000 0.003 0.002 0.000 26.792 37.391 0.002 0.002 0.000 0.004 0.003 0.000 0.001 0.002 4.297 -0.000 -0.000 8.012 -0.001 -0.000 0.001 0.002 -0.000 4.297 -0.000 -0.001 8.012 -0.000 0.000 0.000 -0.000 -0.000 4.297 -0.000 -0.000 8.012 0.003 0.004 8.012 -0.001 -0.000 14.951 -0.001 -0.000 0.002 0.003 -0.001 8.012 -0.000 -0.001 14.951 -0.000 0.000 0.000 -0.000 -0.000 8.012 -0.000 -0.000 14.951 total augmentation occupancy for first ion, spin component: 1 5.515 -2.055 -0.008 0.016 -0.002 0.006 -0.003 0.001 -2.055 0.879 -0.013 -0.025 0.001 0.001 0.005 -0.001 -0.008 -0.013 2.979 0.007 0.007 -0.665 0.003 -0.002 0.016 -0.025 0.007 2.889 0.008 0.003 -0.647 -0.002 -0.002 0.001 0.007 0.008 2.851 -0.002 -0.002 -0.632 0.006 0.001 -0.665 0.003 -0.002 0.157 -0.001 0.001 -0.003 0.005 0.003 -0.647 -0.002 -0.001 0.153 0.001 0.001 -0.001 -0.002 -0.002 -0.632 0.001 0.001 0.149 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 144.55666 144.55666 144.55666 Ewald 29951.96214-35752.33415 29611.21648 121.28296 2.37276 67.85915 Hartree 34363.50763-29390.09740 33531.33896 47.74596 30.94458 52.53247 E(xc) -1328.15468 -1329.80362 -1327.52163 0.31716 -0.20302 -0.07299 Local -68573.89536 60879.12614-67366.07039 -165.85358 -44.35244 -123.91467 n-local 889.62926 906.97937 907.90726 -0.48165 0.09647 3.36494 augment -22.39359 -20.77362 -23.88103 -0.56939 0.69535 0.60215 Kinetic 4567.21341 4544.88306 4504.25230 -3.75900 10.30732 -1.60268 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -7.5745372 -17.4635742 -18.2014002 -1.3175328 -0.1389752 -1.2316312 in kB -5.7699582 -13.3030033 -13.8650475 -1.0036401 -0.1058654 -0.9382039 external PRESSURE = -10.9793363 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.209E+00 0.145E+03 0.285E+01 0.198E+00 -.146E+03 -.333E+01 0.748E-02 0.600E+00 0.493E+00 -.491E-07 0.220E-03 0.534E-04 -.725E-01 0.877E+02 -.255E+01 0.470E-01 -.880E+02 0.223E+01 0.214E-01 0.276E+00 0.327E+00 0.534E-05 -.286E-04 -.738E-04 -.993E-01 0.146E+03 -.211E+01 0.837E-01 -.147E+03 0.261E+01 0.894E-02 0.548E+00 -.497E+00 0.336E-06 0.212E-03 -.703E-04 0.346E+00 0.932E+02 -.785E+00 -.361E+00 -.926E+02 0.771E+00 -.625E-02 -.523E+00 0.381E-01 -.248E-05 0.428E-05 -.575E-04 0.735E+01 -.290E+02 0.617E+02 -.607E+01 0.299E+02 -.624E+02 -.129E+01 -.948E+00 0.666E+00 0.112E-03 -.137E-02 -.304E-03 0.111E+02 -.347E+02 -.351E+02 -.113E+02 0.338E+02 0.365E+02 0.299E+00 0.916E+00 -.139E+01 -.409E-04 -.132E-02 0.338E-04 -.117E+01 0.337E+02 0.176E+01 0.107E+01 -.329E+02 -.259E+01 0.958E-01 -.814E+00 0.809E+00 0.859E-05 -.248E-03 -.120E-03 -.285E+01 0.213E+03 0.516E+02 0.285E+01 -.212E+03 -.530E+02 -.404E-03 -.108E+01 0.144E+01 -.161E-05 0.642E-03 -.191E-03 0.194E+01 0.336E+02 -.559E+00 -.184E+01 -.328E+02 0.140E+01 -.912E-01 -.817E+00 -.906E+00 -.203E-05 -.312E-03 -.700E-04 -.276E+01 0.215E+03 -.504E+02 0.277E+01 -.214E+03 0.518E+02 -.156E-01 -.133E+01 -.144E+01 0.178E-05 0.515E-03 -.154E-03 0.123E+02 -.385E+03 0.182E+02 -.933E+01 0.385E+03 -.168E+02 -.310E+01 0.264E+00 -.117E+01 -.181E-02 -.256E-02 -.264E-02 -.371E+00 0.145E+03 0.238E+01 0.347E+00 -.146E+03 -.274E+01 0.261E-01 0.170E+00 0.372E+00 0.894E-06 0.289E-03 0.111E-04 -.336E+00 0.920E+02 0.175E+01 0.353E+00 -.914E+02 -.167E+01 -.944E-02 -.520E+00 -.964E-01 0.399E-05 0.745E-04 0.331E-04 -.231E+00 0.143E+03 -.414E+01 0.219E+00 -.144E+03 0.431E+01 0.865E-02 0.371E+00 -.184E+00 -.847E-06 0.288E-03 0.413E-05 0.248E+00 0.838E+02 0.316E+01 -.276E+00 -.842E+02 -.261E+01 0.234E-01 0.429E+00 -.524E+00 -.544E-05 0.385E-04 0.111E-03 -.351E+01 -.340E+02 0.398E+02 0.355E+01 0.332E+02 -.410E+02 -.549E-02 0.861E+00 0.116E+01 0.766E-04 -.130E-02 -.187E-03 0.172E+02 -.111E+02 -.314E+02 -.168E+02 0.130E+02 0.327E+02 -.374E+00 -.207E+01 -.134E+01 -.124E-03 -.141E-02 0.518E-03 0.240E+00 0.317E+02 -.698E-01 -.373E-01 -.308E+02 -.402E+00 -.209E+00 -.899E+00 0.459E+00 0.376E-04 -.454E-03 -.380E-04 -.285E+01 0.216E+03 0.509E+02 0.286E+01 -.214E+03 -.523E+02 -.712E-02 -.135E+01 0.145E+01 -.338E-05 0.521E-03 0.155E-03 0.165E+01 0.250E+02 -.383E+01 -.169E+01 -.243E+02 0.403E+01 0.241E-01 -.678E+00 -.177E+00 -.346E-04 -.427E-03 0.229E-03 -.285E+01 0.213E+03 -.522E+02 0.288E+01 -.212E+03 0.538E+02 -.249E-01 -.104E+01 -.161E+01 0.273E-05 0.645E-03 0.191E-03 -.230E+00 0.146E+03 0.291E+01 0.204E+00 -.146E+03 -.339E+01 0.339E-01 0.539E+00 0.502E+00 0.145E-05 0.219E-03 0.519E-04 0.346E-01 0.874E+02 -.280E+01 -.515E-01 -.876E+02 0.243E+01 0.354E-01 0.194E+00 0.302E+00 -.597E-05 -.379E-04 -.770E-04 -.458E+00 0.145E+03 -.210E+01 0.407E+00 -.146E+03 0.261E+01 0.613E-01 0.566E+00 -.512E+00 0.750E-06 0.211E-03 -.710E-04 0.153E-01 0.927E+02 -.762E+00 0.660E-01 -.922E+02 0.739E+00 -.534E-01 -.521E+00 0.229E-01 0.519E-05 -.615E-06 -.637E-04 0.178E+01 0.849E+01 0.574E+02 -.142E+01 -.683E+01 -.583E+02 -.334E+00 -.151E+01 0.102E+01 -.885E-04 -.159E-02 -.457E-03 -.106E+02 -.355E+02 -.366E+02 0.998E+01 0.346E+02 0.380E+02 0.500E+00 0.966E+00 -.141E+01 0.157E-04 -.147E-02 -.101E-04 0.516E+00 0.370E+02 0.574E+00 -.564E+00 -.359E+02 -.168E+01 0.760E-01 -.115E+01 0.114E+01 -.143E-04 -.260E-03 -.109E-03 -.276E+01 0.212E+03 0.511E+02 0.275E+01 -.211E+03 -.527E+02 0.525E-02 -.102E+01 0.156E+01 0.229E-05 0.645E-03 -.197E-03 -.839E+00 0.331E+02 -.185E+01 0.100E+01 -.325E+02 0.258E+01 -.171E+00 -.639E+00 -.720E+00 0.933E-05 -.332E-03 -.681E-04 -.282E+01 0.215E+03 -.505E+02 0.282E+01 -.213E+03 0.519E+02 0.263E-02 -.130E+01 -.143E+01 -.670E-06 0.513E-03 -.151E-03 -.231E+00 0.145E+03 0.296E+01 0.191E+00 -.145E+03 -.319E+01 0.437E-01 0.162E+00 0.275E+00 0.197E-06 0.281E-03 0.119E-04 0.521E+00 0.922E+02 0.177E+01 -.486E+00 -.917E+02 -.168E+01 -.269E-01 -.430E+00 -.115E+00 -.198E-05 0.647E-04 0.346E-04 -.242E+00 0.144E+03 -.366E+01 0.218E+00 -.145E+03 0.391E+01 0.300E-01 0.362E+00 -.256E+00 0.548E-06 0.288E-03 0.846E-05 -.389E+00 0.864E+02 0.244E+01 0.384E+00 -.867E+02 -.202E+01 0.199E-01 0.335E+00 -.398E+00 0.432E-05 0.227E-04 0.111E-03 0.982E+01 -.245E+02 0.364E+02 -.101E+02 0.235E+02 -.375E+02 0.303E+00 0.974E+00 0.107E+01 -.981E-04 -.137E-02 -.935E-04 -.888E+01 0.530E+01 -.456E+02 0.879E+01 -.473E+01 0.476E+02 0.760E-01 -.460E+00 -.196E+01 0.160E-03 -.154E-02 0.554E-03 0.153E+01 0.330E+02 -.441E+00 -.150E+01 -.322E+02 -.196E-01 -.174E-01 -.793E+00 0.465E+00 -.311E-04 -.531E-03 -.580E-04 -.289E+01 0.216E+03 0.510E+02 0.290E+01 -.215E+03 -.524E+02 -.423E-02 -.137E+01 0.145E+01 0.569E-05 0.542E-03 0.134E-03 -.217E+01 0.318E+02 -.139E+01 0.206E+01 -.312E+02 0.169E+01 0.129E+00 -.642E+00 -.288E+00 0.315E-04 -.485E-03 0.214E-03 -.284E+01 0.214E+03 -.522E+02 0.282E+01 -.213E+03 0.537E+02 0.163E-01 -.111E+01 -.152E+01 -.171E-05 0.652E-03 0.196E-03 0.146E+02 -.373E+03 -.385E+02 -.173E+02 0.374E+03 0.361E+02 0.260E+01 -.163E+01 0.224E+01 0.234E-02 -.279E-02 0.223E-02 -.800E+01 -.170E+03 0.580E+01 0.101E+02 0.170E+03 0.144E+02 -.206E+01 -.223E+00 -.204E+02 -.704E-03 -.488E-02 -.146E-02 0.425E+01 -.438E+03 0.147E+01 0.177E+02 0.459E+03 0.435E+01 -.220E+02 -.217E+02 -.580E+01 -.650E-04 -.278E-02 -.321E-04 0.259E+02 0.627E+03 0.499E+02 -.496E+02 -.648E+03 -.563E+02 0.237E+02 0.209E+02 0.641E+01 0.475E-05 0.145E-02 -.309E-03 0.262E+02 0.629E+03 -.500E+02 -.501E+02 -.650E+03 0.566E+02 0.239E+02 0.210E+02 -.652E+01 -.574E-05 0.686E-03 -.243E-03 -.443E+01 -.424E+03 0.848E+01 0.271E+02 0.445E+03 -.147E+02 -.226E+02 -.209E+02 0.626E+01 -.511E-04 -.296E-02 -.171E-03 0.103E+02 -.395E+03 -.121E+03 0.480E+01 0.411E+03 0.141E+03 -.152E+02 -.153E+02 -.200E+02 -.897E-03 -.399E-02 0.120E-02 0.264E+02 0.629E+03 0.508E+02 -.503E+02 -.650E+03 -.572E+02 0.239E+02 0.209E+02 0.639E+01 -.231E-06 0.681E-03 0.241E-03 0.259E+02 0.622E+03 -.503E+02 -.497E+02 -.643E+03 0.561E+02 0.238E+02 0.203E+02 -.583E+01 0.776E-05 0.147E-02 0.301E-03 0.270E+02 -.286E+03 0.170E+02 -.463E+02 0.282E+03 0.109E+02 0.195E+02 0.364E+01 -.279E+02 0.400E-03 -.316E-02 -.493E-03 -.484E+02 -.440E+03 -.133E+02 0.703E+02 0.461E+03 0.192E+02 -.219E+02 -.217E+02 -.588E+01 0.546E-04 -.293E-02 -.189E-03 0.259E+02 0.628E+03 0.501E+02 -.495E+02 -.649E+03 -.565E+02 0.236E+02 0.211E+02 0.638E+01 -.159E-04 0.148E-02 -.317E-03 0.261E+02 0.628E+03 -.499E+02 -.499E+02 -.649E+03 0.564E+02 0.238E+02 0.209E+02 -.644E+01 -.206E-04 0.667E-03 -.245E-03 -.437E+02 -.449E+03 0.120E+02 0.655E+02 0.470E+03 -.185E+02 -.217E+02 -.214E+02 0.645E+01 0.142E-03 -.298E-02 -.380E-03 -.180E+02 -.213E+03 -.192E+02 0.182E+02 0.211E+03 0.147E+01 -.212E+00 0.172E+01 0.178E+02 0.114E-02 -.514E-02 0.146E-02 0.261E+02 0.629E+03 0.509E+02 -.500E+02 -.650E+03 -.574E+02 0.239E+02 0.209E+02 0.642E+01 -.221E-04 0.695E-03 0.248E-03 0.262E+02 0.625E+03 -.505E+02 -.499E+02 -.646E+03 0.565E+02 0.237E+02 0.207E+02 -.596E+01 -.193E-04 0.146E-02 0.309E-03 0.402E+02 -.855E+02 0.310E+02 -.454E+02 0.865E+02 -.354E+02 0.512E+01 -.945E+00 0.440E+01 -.184E-04 -.458E-03 -.401E-04 -.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.806E+00 -.468E+01 -.144E-05 0.266E-03 -.187E-04 -.417E+02 0.111E+03 0.312E+02 0.470E+02 -.112E+03 -.359E+02 -.531E+01 0.872E+00 0.471E+01 -.102E-05 0.119E-03 -.102E-04 0.415E+02 -.868E+02 -.276E+02 -.466E+02 0.880E+02 0.320E+02 0.511E+01 -.120E+01 -.433E+01 0.504E-06 -.465E-03 -.421E-04 0.282E+02 -.100E+03 0.245E+02 -.300E+02 0.104E+03 -.304E+02 0.202E+01 -.416E+01 0.603E+01 -.220E-03 -.652E-03 0.194E-03 -.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.531E+01 0.878E+00 -.470E+01 -.102E-05 0.121E-03 0.147E-04 -.413E+02 0.110E+03 0.303E+02 0.466E+02 -.111E+03 -.349E+02 -.529E+01 0.899E+00 0.464E+01 -.243E-05 0.262E-03 0.209E-04 -.230E+02 -.128E+03 0.305E+02 0.271E+02 0.134E+03 -.314E+02 -.421E+01 -.647E+01 0.102E+01 -.118E-04 -.542E-03 -.598E-04 0.384E+02 -.835E+02 0.291E+02 -.437E+02 0.845E+02 -.334E+02 0.523E+01 -.979E+00 0.429E+01 -.541E-04 -.460E-03 -.711E-04 -.414E+02 0.111E+03 -.309E+02 0.467E+02 -.112E+03 0.356E+02 -.529E+01 0.889E+00 -.468E+01 0.556E-05 0.259E-03 -.132E-04 -.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.871E+00 0.470E+01 0.316E-05 0.118E-03 -.183E-04 0.333E+02 -.866E+02 -.312E+02 -.383E+02 0.877E+02 0.356E+02 0.495E+01 -.110E+01 -.435E+01 0.319E-04 -.472E-03 -.579E-04 -.417E+02 0.111E+03 -.310E+02 0.470E+02 -.111E+03 0.358E+02 -.531E+01 0.860E+00 -.470E+01 0.226E-04 0.115E-03 0.328E-04 -.412E+02 0.110E+03 0.305E+02 0.465E+02 -.111E+03 -.351E+02 -.528E+01 0.854E+00 0.466E+01 -.316E-06 0.262E-03 0.146E-04 0.906E+01 -.438E+02 -.124E+02 -.954E+01 0.334E+02 0.128E+02 0.367E+00 0.861E+01 -.361E+00 -.566E-04 0.103E-02 0.686E-04 0.498E+02 -.580E+03 -.870E+02 -.567E+02 0.593E+03 0.879E+02 0.697E+01 -.136E+02 -.747E+00 -.315E-03 -.359E-03 -.454E-03 -.218E+03 -.810E+03 -.506E+02 0.261E+03 0.825E+03 0.398E+02 -.434E+02 -.152E+02 0.108E+02 0.330E-02 -.200E-02 0.116E-02 0.120E+03 -.837E+03 0.345E+03 -.136E+03 0.852E+03 -.383E+03 0.159E+02 -.149E+02 0.385E+02 -.133E-02 -.196E-02 -.191E-02 0.322E+02 -.800E+03 -.318E+03 -.404E+02 0.814E+03 0.363E+03 0.825E+01 -.134E+02 -.445E+02 0.116E-02 -.233E-02 0.318E-02 0.201E+03 -.731E+03 -.243E+02 -.226E+03 0.738E+03 0.325E+02 0.248E+02 -.712E+01 -.810E+01 -.349E-02 -.310E-02 -.157E-02 0.113E+02 -.824E+03 -.240E+02 -.929E+01 0.877E+03 0.217E+02 -.198E+01 -.508E+02 0.227E+01 -.128E-03 0.338E-02 0.195E-03 -.246E+03 -.758E+03 0.235E+03 0.279E+03 0.767E+03 -.248E+03 -.326E+02 -.937E+01 0.125E+02 0.174E-02 -.285E-02 -.481E-02 ----------------------------------------------------------------------------------------------- -.568E+02 0.688E+02 0.321E+02 0.227E-12 0.398E-11 0.369E-12 0.569E+02 -.687E+02 -.320E+02 0.114E-02 -.429E-01 -.463E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50956 7.79065 0.68156 -0.003574 0.019953 0.014185 6.51244 9.75479 4.81833 -0.004424 0.013387 -0.002535 0.76276 7.78557 2.09118 -0.007056 0.018049 -0.000838 0.76616 9.71183 3.45032 -0.021917 0.001034 0.022684 6.59015 13.72063 4.75527 -0.010702 -0.046273 -0.023884 0.80816 13.63595 3.32053 0.099214 0.025629 0.017403 6.52488 11.61479 0.71274 -0.003167 -0.006557 -0.022643 6.47959 5.81787 4.79310 0.002129 -0.007491 -0.013374 0.77205 11.62265 2.11017 0.009706 -0.049615 -0.061977 0.73163 5.79870 3.40077 -0.000321 0.002788 0.008669 2.71724 16.76610 5.58808 -0.118081 0.043238 0.258005 6.51128 7.79920 6.12268 0.001813 0.008207 0.013267 6.51610 9.72885 10.17135 0.006343 0.004931 -0.019004 0.76568 7.83169 7.52267 -0.003831 -0.004073 -0.021442 0.76978 9.82252 8.79901 -0.005720 -0.012092 0.021962 6.51769 13.61098 10.30833 0.031032 0.036229 -0.025688 0.78298 13.75519 8.92301 0.011546 -0.143111 0.027065 6.52044 11.75371 6.08856 -0.006637 -0.010153 -0.013364 6.48017 5.79899 10.21604 0.002966 0.005374 -0.009664 0.77087 11.82467 7.49898 -0.016834 -0.003810 0.022055 0.73468 5.82951 8.82988 0.000301 0.002282 0.008660 2.67560 7.78919 0.68020 0.007675 -0.000338 0.018202 2.67732 9.78472 4.82455 0.018102 -0.057027 -0.068733 4.59057 7.79447 2.09112 0.009763 0.020241 -0.001636 4.59369 9.72145 3.45373 0.027588 0.002530 -0.001104 2.74164 13.73505 4.70719 0.026827 0.142657 0.147693 4.67988 13.65709 3.33234 -0.089075 0.103656 0.048161 2.69604 11.60622 0.73497 0.028117 -0.017023 0.032722 2.64707 5.82262 4.79151 0.001673 -0.007019 -0.016001 4.62359 11.63461 2.11210 -0.006013 -0.008172 0.011897 4.56337 5.80634 3.40159 0.000755 0.008196 0.004311 2.67549 7.81466 6.11239 0.004259 -0.031794 0.041130 2.68100 9.72918 10.18038 0.008581 0.013028 -0.022377 4.58994 7.81110 7.51635 0.006231 0.011189 -0.008919 4.59494 9.78915 8.80385 0.014832 -0.003197 0.022980 2.69444 13.58839 10.33354 -0.004761 0.027265 0.016467 4.58993 13.69417 8.90534 -0.011859 0.108534 -0.040561 2.68359 11.78537 6.08436 0.014293 0.041436 0.003399 2.64968 5.79843 10.21744 -0.000650 -0.013751 -0.014730 4.59742 11.77254 7.49555 0.023274 0.017670 0.012145 4.56361 5.81686 8.82774 0.002918 -0.000458 0.008769 4.50484 16.76226 8.11258 -0.159341 0.102523 -0.106394 2.77972 15.07303 5.62755 0.017341 -0.237098 -0.267035 0.85771 14.93275 2.26379 -0.011608 -0.000397 0.022164 2.56476 4.51951 5.85985 -0.010327 0.016577 0.004602 0.64645 4.48931 2.34033 -0.001482 0.004349 0.009710 2.79128 14.91133 0.51433 0.022066 -0.003837 0.003583 0.97206 15.27956 8.42318 -0.113118 0.235269 -0.266829 2.56312 4.49354 0.44544 -0.005552 -0.004184 -0.005409 0.64863 4.54573 7.73876 -0.003987 0.009289 0.005648 6.66878 14.97520 5.80588 0.128466 0.188988 0.018606 4.72342 14.96446 2.28363 0.006181 -0.042620 0.035478 6.39415 4.51577 5.86239 -0.003740 -0.001786 -0.005077 4.48022 4.49875 2.33867 -0.002941 0.002144 0.009915 6.59602 14.93676 0.48848 0.025187 0.001486 -0.030363 4.55681 15.10636 8.08980 -0.019136 -0.063393 0.036721 6.39536 4.49319 0.44333 -0.001397 0.002598 -0.012065 4.48007 4.52815 7.74282 -0.003501 0.000982 0.007200 0.08614 15.03465 1.61950 -0.023138 0.022507 -0.038017 7.15383 4.43406 6.51502 0.006885 -0.003724 0.004377 1.40458 4.39897 1.68842 0.008359 -0.001730 -0.003841 2.01889 15.05007 1.15152 -0.033955 0.004601 0.019826 0.69472 15.79525 7.61991 0.266106 -0.083642 0.097195 7.15376 4.40201 1.09478 0.005922 -0.004240 0.004220 1.41089 4.45029 7.09078 0.007148 0.006233 -0.003590 7.21651 15.78556 5.64654 -0.101629 -0.115949 0.066198 3.93749 15.07050 1.65628 0.020526 -0.004019 -0.023364 3.32443 4.42640 6.51044 0.008718 0.011180 0.003203 5.23884 4.40846 1.68715 0.003440 -0.004690 -0.002921 5.83202 15.06290 1.14265 -0.015009 0.003054 0.027452 3.32176 4.40472 1.09707 0.005779 -0.004292 0.003875 5.24087 4.43939 7.09209 0.008698 -0.003840 -0.004092 3.30624 19.11742 7.17435 -0.111806 -1.799466 0.004806 3.33333 17.43711 7.07964 0.090160 -0.156164 0.150310 5.99407 17.22908 7.76199 -0.120676 0.035511 0.044269 2.11090 17.26360 4.16744 -0.088459 0.052313 -0.024545 4.23804 17.17041 9.63955 -0.000881 -0.016010 -0.148526 1.07494 16.77320 6.21470 0.093841 -0.082398 0.055165 3.34303 20.04891 7.13720 0.064761 2.017699 -0.008844 4.28832 17.09147 5.02816 -0.003215 -0.339371 -0.076970 ----------------------------------------------------------------------------------- total drift: 0.031446 0.023243 0.083070 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.7585098008 eV energy without entropy= -445.6791510777 energy(sigma->0) = -445.73205689 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.923 0.056 1.704 2 0.723 0.928 0.061 1.712 3 0.724 0.925 0.057 1.706 4 0.723 0.933 0.062 1.719 5 0.706 0.920 0.171 1.797 6 0.713 0.918 0.154 1.786 7 0.727 0.939 0.059 1.726 8 0.707 0.914 0.148 1.769 9 0.727 0.939 0.059 1.725 10 0.706 0.916 0.149 1.771 11 0.593 0.887 0.457 1.937 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.716 14 0.726 0.922 0.057 1.704 15 0.724 0.918 0.060 1.701 16 0.716 0.912 0.153 1.782 17 0.707 0.914 0.183 1.804 18 0.726 0.919 0.055 1.701 19 0.706 0.916 0.149 1.771 20 0.727 0.911 0.054 1.692 21 0.706 0.913 0.148 1.768 22 0.724 0.925 0.057 1.707 23 0.723 0.927 0.061 1.712 24 0.725 0.923 0.056 1.704 25 0.723 0.932 0.062 1.717 26 0.705 0.916 0.179 1.800 27 0.715 0.909 0.151 1.776 28 0.727 0.942 0.059 1.728 29 0.706 0.913 0.148 1.768 30 0.727 0.936 0.059 1.722 31 0.706 0.915 0.148 1.770 32 0.725 0.925 0.057 1.707 33 0.723 0.931 0.062 1.717 34 0.725 0.924 0.057 1.706 35 0.723 0.923 0.060 1.706 36 0.716 0.917 0.154 1.787 37 0.706 0.909 0.174 1.789 38 0.727 0.918 0.055 1.700 39 0.706 0.917 0.149 1.773 40 0.726 0.916 0.055 1.697 41 0.706 0.914 0.149 1.769 42 0.628 0.944 0.474 2.045 43 1.241 2.954 0.005 4.201 44 1.247 2.938 0.009 4.195 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.938 0.009 4.195 48 1.241 2.953 0.008 4.203 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.244 2.942 0.009 4.196 52 1.247 2.937 0.009 4.193 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.937 0.009 4.194 56 1.238 2.967 0.005 4.209 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.188 59 0.136 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 0.136 0.006 0.000 0.142 63 0.137 0.006 0.000 0.143 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.140 0.006 0.000 0.146 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.135 0.006 0.000 0.141 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.145 0.009 0.001 0.154 74 1.016 2.047 0.006 3.069 75 1.475 3.747 0.006 5.227 76 1.473 3.751 0.005 5.230 77 1.474 3.747 0.006 5.227 78 1.471 3.740 0.003 5.213 79 1.470 3.765 0.008 5.244 80 1.478 3.717 0.004 5.200 -------------------------------------------------- tot 61.82 110.33 5.02 177.17 total amount of memory used by VASP MPI-rank0 810214. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9199. 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): 778.903 User time (sec): 777.151 System time (sec): 1.752 Elapsed time (sec): 779.006 Maximum memory used (kb): 1571172. Average memory used (kb): N/A Minor page faults: 178434 Major page faults: 0 Voluntary context switches: 8223