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 23:11:04 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36 5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.37 18 2.38 6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36 7 0.850 0.459 0.064- 13 2.34 16 2.36 30 2.36 9 2.36 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.337 0.658 0.521- 76 1.58 78 1.62 43 1.64 74 1.70 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 15 2.36 35 2.36 1 2.36 14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.812- 13 2.36 14 2.36 33 2.36 20 2.37 16 0.851 0.538 0.949- 55 1.68 17 2.35 7 2.36 37 2.37 17 0.102 0.542 0.825- 48 1.65 16 2.35 36 2.36 20 2.40 18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38 19 0.845 0.228 0.943- 57 1.69 41 2.37 21 2.37 1 2.38 20 0.099 0.465 0.693- 15 2.37 18 2.38 38 2.38 17 2.40 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 14 2.39 22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.599 0.384 0.318- 30 2.34 2 2.36 23 2.36 24 2.36 26 0.354 0.540 0.434- 43 1.65 6 2.36 27 2.37 38 2.39 27 0.607 0.538 0.309- 52 1.68 30 2.36 5 2.37 26 2.37 28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39 30 0.602 0.459 0.193- 25 2.34 7 2.36 28 2.36 27 2.36 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.349 0.384 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.351 0.537 0.952- 47 1.68 28 2.35 37 2.36 17 2.36 37 0.599 0.540 0.824- 56 1.65 36 2.36 16 2.37 40 2.39 38 0.349 0.464 0.563- 23 2.37 40 2.38 20 2.38 26 2.39 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.693- 35 2.37 38 2.38 18 2.38 37 2.39 41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.37 34 2.39 42 0.604 0.660 0.738- 77 1.59 75 1.60 56 1.64 74 1.71 43 0.353 0.594 0.520- 11 1.64 26 1.65 44 0.111 0.590 0.212- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.589 0.048- 62 1.01 36 1.68 48 0.124 0.599 0.752- 63 0.97 17 1.65 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.715- 65 1.01 21 1.69 51 0.854 0.594 0.527- 66 0.98 5 1.65 52 0.614 0.590 0.212- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.045- 70 1.01 16 1.68 56 0.593 0.595 0.743- 42 1.64 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.011 0.593 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.262 0.594 0.106- 47 1.01 63 0.026 0.622 0.737- 48 0.97 64 0.933 0.173 0.101- 57 1.00 65 0.184 0.175 0.655- 50 1.01 66 0.938 0.623 0.517- 51 0.98 67 0.513 0.594 0.153- 52 1.01 68 0.433 0.174 0.601- 45 1.00 69 0.683 0.173 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.433 0.747 0.656- 79 0.97 74 0.472 0.686 0.627- 11 1.70 42 1.71 75 0.806 0.675 0.719- 42 1.60 76 0.365 0.679 0.385- 11 1.58 77 0.557 0.680 0.874- 42 1.59 78 0.132 0.669 0.547- 11 1.62 79 0.417 0.784 0.674- 73 0.97 80 0.586 0.741 0.522- 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) 0.848409090 0.307223360 0.063017070 0.848569140 0.385302810 0.444914430 0.098416500 0.307072220 0.193218640 0.098358800 0.383362590 0.318085310 0.856239290 0.541037520 0.436855800 0.102974300 0.537329020 0.307018760 0.850063070 0.458867470 0.064450630 0.845249180 0.229287680 0.442179960 0.099223810 0.458376460 0.192532830 0.095142700 0.228545230 0.314013770 0.336700270 0.658192100 0.521381130 0.848924830 0.307709070 0.564566560 0.849354340 0.383901950 0.938959000 0.099042670 0.308266680 0.693781470 0.099297300 0.386404520 0.812179600 0.851066240 0.537858300 0.949275260 0.101660340 0.541701080 0.824608010 0.849942000 0.464038290 0.562789430 0.845171110 0.228471830 0.942581080 0.098942680 0.465131970 0.693392710 0.095296990 0.229428290 0.814703500 0.348297540 0.306998590 0.063018310 0.348811200 0.385328140 0.444393880 0.598267450 0.307187150 0.193260950 0.599036880 0.383578070 0.317877450 0.353686000 0.539905710 0.434054260 0.606688410 0.538181880 0.308570550 0.350758400 0.458019700 0.066984460 0.345191310 0.229267860 0.442021290 0.601951820 0.458896860 0.193372100 0.595201600 0.228599300 0.314029840 0.348640060 0.307770010 0.564111660 0.349069680 0.383609150 0.939287000 0.598570920 0.307922060 0.693422680 0.599168560 0.385825330 0.812339530 0.350696190 0.536730040 0.952199040 0.598514340 0.540152920 0.823834790 0.348921650 0.463686300 0.563480490 0.345098100 0.228388220 0.942700100 0.599557960 0.464209390 0.692608620 0.595052910 0.229250920 0.814721010 0.604487600 0.659939250 0.738268980 0.353391710 0.593707320 0.519825590 0.110811160 0.589742710 0.211866060 0.334133320 0.178037660 0.541183590 0.083848360 0.176892440 0.216003560 0.362900200 0.588885750 0.047710590 0.123832880 0.598706960 0.752290950 0.333979470 0.176871290 0.041068140 0.084180890 0.178548840 0.714569370 0.854371630 0.593532950 0.527412060 0.614361220 0.590021740 0.211929270 0.834021800 0.178075190 0.541394320 0.584141700 0.176951160 0.215979740 0.861763630 0.590111720 0.044774640 0.593322950 0.595350870 0.742831540 0.834026420 0.176938440 0.040954800 0.584122580 0.178311130 0.714746880 0.011158470 0.593485460 0.151443880 0.933261570 0.174667760 0.601524140 0.182826860 0.173251200 0.155883620 0.262148460 0.593917860 0.106493560 0.025992770 0.622389760 0.737286000 0.932985880 0.173338880 0.101130760 0.183551650 0.174916860 0.654620090 0.937581670 0.622670840 0.517347020 0.513093960 0.594073810 0.152793130 0.433368630 0.174461780 0.601231870 0.683068630 0.173387860 0.155774140 0.761637010 0.594236520 0.104773640 0.432970500 0.173329420 0.101223350 0.683450430 0.174805750 0.654700640 0.432873020 0.746843250 0.655933100 0.471920900 0.685803220 0.627088000 0.805597050 0.674617910 0.719331080 0.365055530 0.678707850 0.384835570 0.557247720 0.679838220 0.873650820 0.131775480 0.668738860 0.547151810 0.417473400 0.784215580 0.674145300 0.586079850 0.741094220 0.522286840 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) 0.84840909 0.30722336 0.06301707 0.84856914 0.38530281 0.44491443 0.09841650 0.30707222 0.19321864 0.09835880 0.38336259 0.31808531 0.85623929 0.54103752 0.43685580 0.10297430 0.53732902 0.30701876 0.85006307 0.45886747 0.06445063 0.84524918 0.22928768 0.44217996 0.09922381 0.45837646 0.19253283 0.09514270 0.22854523 0.31401377 0.33670027 0.65819210 0.52138113 0.84892483 0.30770907 0.56456656 0.84935434 0.38390195 0.93895900 0.09904267 0.30826668 0.69378147 0.09929730 0.38640452 0.81217960 0.85106624 0.53785830 0.94927526 0.10166034 0.54170108 0.82460801 0.84994200 0.46403829 0.56278943 0.84517111 0.22847183 0.94258108 0.09894268 0.46513197 0.69339271 0.09529699 0.22942829 0.81470350 0.34829754 0.30699859 0.06301831 0.34881120 0.38532814 0.44439388 0.59826745 0.30718715 0.19326095 0.59903688 0.38357807 0.31787745 0.35368600 0.53990571 0.43405426 0.60668841 0.53818188 0.30857055 0.35075840 0.45801970 0.06698446 0.34519131 0.22926786 0.44202129 0.60195182 0.45889686 0.19337210 0.59520160 0.22859930 0.31402984 0.34864006 0.30777001 0.56411166 0.34906968 0.38360915 0.93928700 0.59857092 0.30792206 0.69342268 0.59916856 0.38582533 0.81233953 0.35069619 0.53673004 0.95219904 0.59851434 0.54015292 0.82383479 0.34892165 0.46368630 0.56348049 0.34509810 0.22838822 0.94270010 0.59955796 0.46420939 0.69260862 0.59505291 0.22925092 0.81472101 0.60448760 0.65993925 0.73826898 0.35339171 0.59370732 0.51982559 0.11081116 0.58974271 0.21186606 0.33413332 0.17803766 0.54118359 0.08384836 0.17689244 0.21600356 0.36290020 0.58888575 0.04771059 0.12383288 0.59870696 0.75229095 0.33397947 0.17687129 0.04106814 0.08418089 0.17854884 0.71456937 0.85437163 0.59353295 0.52741206 0.61436122 0.59002174 0.21192927 0.83402180 0.17807519 0.54139432 0.58414170 0.17695116 0.21597974 0.86176363 0.59011172 0.04477464 0.59332295 0.59535087 0.74283154 0.83402642 0.17693844 0.04095480 0.58412258 0.17831113 0.71474688 0.01115847 0.59348546 0.15144388 0.93326157 0.17466776 0.60152414 0.18282686 0.17325120 0.15588362 0.26214846 0.59391786 0.10649356 0.02599277 0.62238976 0.73728600 0.93298588 0.17333888 0.10113076 0.18355165 0.17491686 0.65462009 0.93758167 0.62267084 0.51734702 0.51309396 0.59407381 0.15279313 0.43336863 0.17446178 0.60123187 0.68306863 0.17338786 0.15577414 0.76163701 0.59423652 0.10477364 0.43297050 0.17332942 0.10122335 0.68345043 0.17480575 0.65470064 0.43287302 0.74684325 0.65593310 0.47192090 0.68580322 0.62708800 0.80559705 0.67461791 0.71933108 0.36505553 0.67870785 0.38483557 0.55724772 0.67983822 0.87365082 0.13177548 0.66873886 0.54715181 0.41747340 0.78421558 0.67414530 0.58607985 0.74109422 0.52228684 position of ions in cartesian coordinates (Angst): 6.50144370 7.78080026 0.68293237 6.50267018 9.75825603 4.82165336 0.75417548 7.77697246 2.09396064 0.75373332 9.70911763 3.44717321 6.56144730 13.70242444 4.73431989 0.78910236 13.60850223 3.32724213 6.51411831 11.62136932 0.69846823 6.47722899 5.80698564 4.79201919 0.76036198 11.60893390 2.08652834 0.72908802 5.78818220 3.40304887 2.58016784 16.66950476 5.65034286 6.50539586 7.79310145 6.11835460 6.50868724 9.72277757 10.17574281 0.75897388 7.80722359 7.51869017 0.76092514 9.78615815 8.80180149 6.52180570 13.62190688 10.28754280 0.77903335 13.71922989 8.93649140 6.51319054 11.75232654 6.09909538 6.47663073 5.78632326 10.21499624 0.75820765 11.78002530 7.51447708 0.73027036 5.81054676 8.82915365 2.66903888 7.77510769 0.68294581 2.67297511 9.75889754 4.81601202 4.58458330 7.77988320 2.09441916 4.59047952 9.71457492 3.44492057 2.71033119 13.67375999 4.70395887 4.64911395 13.63010193 3.34405928 2.68789670 11.59989853 0.72592801 2.64523553 5.80648368 4.79029965 4.61281699 11.62211366 2.09562372 4.56108938 5.78955159 3.40322302 2.67166364 7.79464483 6.11342473 2.67495586 9.71536205 10.17929743 4.58690882 7.79849568 7.51480187 4.59148859 9.77148947 8.80353469 2.68741997 13.59333234 10.31922857 4.58647524 13.68002088 8.92811182 2.67382150 11.74341197 6.10658458 2.64452125 5.78420574 10.21628609 4.59447260 11.75665985 7.50597969 4.55994995 5.80605465 8.82934341 4.63224893 16.71375343 8.00081289 2.70807601 15.03635033 5.63348507 0.84915700 14.93594182 2.29604758 2.56049704 4.50901738 5.86494727 0.64253837 4.48001331 2.34088674 2.78094052 14.91423828 0.51705207 0.94894374 15.16297221 8.15277262 2.55931808 4.47947766 0.44506611 0.64508658 4.52196363 7.74397405 6.54713524 15.03193420 5.71570162 4.70791146 14.94300859 2.29673260 6.39119246 4.50996788 5.86723101 4.47633626 4.48150047 2.34062860 6.60378087 14.94528744 0.48523442 4.54669310 15.07797520 8.05025854 6.39122786 4.48117832 0.44383782 4.47618974 4.51594334 7.74589777 0.08550847 15.03073146 1.64123670 7.15167674 4.42367062 6.51887350 1.40102051 4.38779454 1.68935132 2.00886986 15.04168251 1.15409840 0.19918520 15.76276754 7.99016008 7.14956410 4.39001514 1.09598034 1.40657465 4.42997938 7.09428812 7.18478210 15.76988623 5.60662417 3.93189032 15.04563213 1.65585888 3.32094715 4.41845393 6.51570610 5.23442322 4.39125562 1.68816486 5.83650057 15.04975295 1.13545918 3.31789624 4.38977556 1.09698376 5.23734899 4.42716539 7.09516106 3.31714924 18.91470152 7.10851755 3.61637705 17.36878951 6.79591570 6.17337075 17.08550811 7.79557794 2.79745703 17.18909075 4.17056313 4.27024500 17.21771873 9.46798109 1.00980868 16.93661412 5.92962642 3.19914041 19.86120062 7.30588789 4.49118850 18.76910043 5.66015828 -------------------------------------------------------------------------------------------------------- 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 810220. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9205. 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 2354 Maximum index for augmentation-charges 4212 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2091594E+04 (-0.1161065E+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 = 22811.35985652 -Hartree energ DENC = -36990.45609976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.75195440 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00300889 eigenvalues EBANDS = -539.15230527 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2091.59376765 eV energy without entropy = 2091.59075876 energy(sigma->0) = 2091.59276469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.2230037E+04 (-0.2140555E+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 = 22811.35985652 -Hartree energ DENC = -36990.45609976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.75195440 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00021719 eigenvalues EBANDS = -2769.18676298 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.44348175 eV energy without entropy = -138.44369894 energy(sigma->0) = -138.44355415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.3262213E+03 (-0.3217818E+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 = 22811.35985652 -Hartree energ DENC = -36990.45609976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.75195440 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02930104 eigenvalues EBANDS = -3095.37850213 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -464.66473913 eV energy without entropy = -464.63543809 energy(sigma->0) = -464.65497212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1285737E+02 (-0.1280667E+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 = 22811.35985652 -Hartree energ DENC = -36990.45609976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.75195440 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02981362 eigenvalues EBANDS = -3108.23536384 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.52211342 eV energy without entropy = -477.49229980 energy(sigma->0) = -477.51217555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2168 total energy-change (2. order) :-0.4666850E+00 (-0.4664208E+00) number of electron 325.9999822 magnetization augmentation part 12.2582576 magnetization Broyden mixing: rms(total) = 0.43046E+01 rms(broyden)= 0.43013E+01 rms(prec ) = 0.45027E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22811.35985652 -Hartree energ DENC = -36990.45609976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.75195440 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02985980 eigenvalues EBANDS = -3108.70200268 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.98879844 eV energy without entropy = -477.95893864 energy(sigma->0) = -477.97884518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.2903468E+02 (-0.1487563E+02) number of electron 325.9999872 magnetization augmentation part 8.4415394 magnetization Broyden mixing: rms(total) = 0.37606E+01 rms(broyden)= 0.37585E+01 rms(prec ) = 0.40569E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5992 0.5992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22811.35985652 -Hartree energ DENC = -37391.39841866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.43668014 PAW double counting = 19933.96896791 -19265.22327428 entropy T*S EENTRO = 0.00304934 eigenvalues EBANDS = -2698.98285407 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.95411890 eV energy without entropy = -448.95716824 energy(sigma->0) = -448.95513535 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.4406617E+01 (-0.2336934E+02) number of electron 325.9999835 magnetization augmentation part 9.4425016 magnetization Broyden mixing: rms(total) = 0.20578E+01 rms(broyden)= 0.20553E+01 rms(prec ) = 0.21822E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7865 1.1650 0.4080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22811.35985652 -Hartree energ DENC = -37417.23496473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.34007196 PAW double counting = 24049.86475800 -23379.84616535 entropy T*S EENTRO = -0.01940503 eigenvalues EBANDS = -2678.70676175 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -453.36073616 eV energy without entropy = -453.34133114 energy(sigma->0) = -453.35426782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6134101E+01 (-0.9375642E+00) number of electron 325.9999837 magnetization augmentation part 9.4815678 magnetization Broyden mixing: rms(total) = 0.12666E+01 rms(broyden)= 0.12664E+01 rms(prec ) = 0.13624E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1565 0.4596 0.9788 2.0310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22811.35985652 -Hartree energ DENC = -37463.18838031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.69134873 PAW double counting = 29327.43456406 -28657.98033731 entropy T*S EENTRO = -0.03418046 eigenvalues EBANDS = -2630.39138028 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.22663484 eV energy without entropy = -447.19245438 energy(sigma->0) = -447.21524135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.9349704E+00 (-0.2667229E+01) number of electron 325.9999855 magnetization augmentation part 8.9335197 magnetization Broyden mixing: rms(total) = 0.10498E+01 rms(broyden)= 0.10437E+01 rms(prec ) = 0.11007E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9396 2.0097 1.0045 0.4268 0.3175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22811.35985652 -Hartree energ DENC = -37490.21089410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.31375142 PAW double counting = 34913.56224702 -34245.19562298 entropy T*S EENTRO = 0.01983563 eigenvalues EBANDS = -2607.02271213 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.29166443 eV energy without entropy = -446.31150006 energy(sigma->0) = -446.29827630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.6581809E+00 (-0.3634913E+00) number of electron 325.9999856 magnetization augmentation part 8.9754740 magnetization Broyden mixing: rms(total) = 0.92480E+00 rms(broyden)= 0.92463E+00 rms(prec ) = 0.97590E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9524 1.7434 0.9293 0.4676 0.8109 0.8109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22811.35985652 -Hartree energ DENC = -37493.22609529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.49734381 PAW double counting = 35168.31749419 -34499.67808383 entropy T*S EENTRO = 0.01392333 eigenvalues EBANDS = -2603.79979649 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.63348356 eV energy without entropy = -445.64740689 energy(sigma->0) = -445.63812467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) : 0.1169173E+01 (-0.3152361E+00) number of electron 325.9999847 magnetization augmentation part 9.2195423 magnetization Broyden mixing: rms(total) = 0.23167E+00 rms(broyden)= 0.22631E+00 rms(prec ) = 0.24416E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0574 2.1242 1.0795 1.0795 0.4672 0.7971 0.7971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22811.35985652 -Hartree energ DENC = -37495.19307307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.08535200 PAW double counting = 34312.20877633 -33643.08604982 entropy T*S EENTRO = -0.03522025 eigenvalues EBANDS = -2600.68582615 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.46431024 eV energy without entropy = -444.42908999 energy(sigma->0) = -444.45257016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.8338965E-01 (-0.1188187E+00) number of electron 325.9999848 magnetization augmentation part 9.2656362 magnetization Broyden mixing: rms(total) = 0.29185E+00 rms(broyden)= 0.29101E+00 rms(prec ) = 0.33366E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9662 2.1995 0.9669 0.9669 0.8445 0.8445 0.4706 0.4706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22811.35985652 -Hartree energ DENC = -37501.18659061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.14607160 PAW double counting = 34971.14686291 -34301.84262956 entropy T*S EENTRO = -0.06283756 eigenvalues EBANDS = -2595.99030741 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.54769989 eV energy without entropy = -444.48486233 energy(sigma->0) = -444.52675404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.3509977E-01 (-0.6893649E-01) number of electron 325.9999851 magnetization augmentation part 9.1027322 magnetization Broyden mixing: rms(total) = 0.26357E+00 rms(broyden)= 0.26143E+00 rms(prec ) = 0.28043E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9702 1.8878 1.8878 0.9388 0.9388 0.6197 0.6197 0.4488 0.4205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22811.35985652 -Hartree energ DENC = -37499.41785523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26513592 PAW double counting = 35061.03536424 -34391.72407722 entropy T*S EENTRO = -0.02085894 eigenvalues EBANDS = -2597.89203961 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.51260012 eV energy without entropy = -444.49174118 energy(sigma->0) = -444.50564714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1279318E+00 (-0.1858505E+00) number of electron 325.9999843 magnetization augmentation part 9.3976743 magnetization Broyden mixing: rms(total) = 0.61151E+00 rms(broyden)= 0.60852E+00 rms(prec ) = 0.68650E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9917 1.9394 1.9394 0.8942 0.8942 1.0414 0.7632 0.7632 0.4646 0.2257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22811.35985652 -Hartree energ DENC = -37498.47379914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.12503670 PAW double counting = 34744.82099019 -34075.33555368 entropy T*S EENTRO = -0.04362166 eigenvalues EBANDS = -2598.97531502 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.64053188 eV energy without entropy = -444.59691022 energy(sigma->0) = -444.62599133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2472 total energy-change (2. order) : 0.1901249E+00 (-0.1697246E+00) number of electron 325.9999848 magnetization augmentation part 9.1738718 magnetization Broyden mixing: rms(total) = 0.11541E+00 rms(broyden)= 0.10746E+00 rms(prec ) = 0.11760E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0449 2.2354 2.2354 1.0660 1.0660 1.0082 0.6970 0.6970 0.7651 0.4682 0.2106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22811.35985652 -Hartree energ DENC = -37496.09496419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28713910 PAW double counting = 34771.41561800 -34101.94595810 entropy T*S EENTRO = -0.01400315 eigenvalues EBANDS = -2601.33996934 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.45040696 eV energy without entropy = -444.43640381 energy(sigma->0) = -444.44573925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.2938696E-01 (-0.5248591E-02) number of electron 325.9999850 magnetization augmentation part 9.1655314 magnetization Broyden mixing: rms(total) = 0.91877E-01 rms(broyden)= 0.90700E-01 rms(prec ) = 0.10022E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0051 2.3406 1.6565 1.4494 1.0286 1.0286 0.6852 0.6852 0.4668 0.7512 0.7512 0.2128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22811.35985652 -Hartree energ DENC = -37494.96166847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38712683 PAW double counting = 34810.27399006 -34140.78517041 entropy T*S EENTRO = -0.00049106 eigenvalues EBANDS = -2602.63531159 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.47979392 eV energy without entropy = -444.47930286 energy(sigma->0) = -444.47963023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) : 0.6493716E-02 (-0.1646909E-02) number of electron 325.9999850 magnetization augmentation part 9.1764345 magnetization Broyden mixing: rms(total) = 0.68369E-01 rms(broyden)= 0.68294E-01 rms(prec ) = 0.74773E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9461 2.3871 1.6537 1.4254 1.0053 1.0053 0.6586 0.6586 0.6618 0.6618 0.4743 0.5491 0.2118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22811.35985652 -Hartree energ DENC = -37495.10450883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.44077847 PAW double counting = 34831.43632881 -34161.95257993 entropy T*S EENTRO = 0.00567909 eigenvalues EBANDS = -2602.54072854 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.47330020 eV energy without entropy = -444.47897929 energy(sigma->0) = -444.47519323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) : 0.2241695E-02 (-0.3273319E-03) number of electron 325.9999850 magnetization augmentation part 9.1736434 magnetization Broyden mixing: rms(total) = 0.66015E-01 rms(broyden)= 0.66006E-01 rms(prec ) = 0.72422E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0032 2.3559 1.7386 1.7386 0.7784 0.7784 0.9674 0.9674 0.8272 0.8272 0.4673 0.6913 0.6913 0.2123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22811.35985652 -Hartree energ DENC = -37494.79003816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45719574 PAW double counting = 34831.22588189 -34161.74208856 entropy T*S EENTRO = 0.00644815 eigenvalues EBANDS = -2602.87018829 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.47105851 eV energy without entropy = -444.47750666 energy(sigma->0) = -444.47320789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2440 total energy-change (2. order) :-0.9047476E-03 (-0.4330805E-03) number of electron 325.9999850 magnetization augmentation part 9.1643346 magnetization Broyden mixing: rms(total) = 0.51660E-01 rms(broyden)= 0.51516E-01 rms(prec ) = 0.58819E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9997 2.5331 1.9057 1.9057 0.9752 0.9752 0.6592 0.6592 0.8472 0.8472 0.6948 0.6948 0.4677 0.6187 0.2123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22811.35985652 -Hartree energ DENC = -37493.13653510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46539323 PAW double counting = 34809.54895595 -34140.06252379 entropy T*S EENTRO = -0.00509534 eigenvalues EBANDS = -2604.52388893 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.47196326 eV energy without entropy = -444.46686792 energy(sigma->0) = -444.47026481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.3524241E-02 (-0.1473832E-03) number of electron 325.9999850 magnetization augmentation part 9.1625371 magnetization Broyden mixing: rms(total) = 0.51514E-01 rms(broyden)= 0.51501E-01 rms(prec ) = 0.59267E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0508 2.5081 2.0781 2.0781 1.0742 1.0742 1.0588 0.9091 0.7613 0.7613 0.6900 0.6900 0.4674 0.6996 0.6996 0.2123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22811.35985652 -Hartree energ DENC = -37492.54882946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.48776134 PAW double counting = 34825.16371006 -34155.66943033 entropy T*S EENTRO = -0.00596725 eigenvalues EBANDS = -2605.14446259 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.47548750 eV energy without entropy = -444.46952025 energy(sigma->0) = -444.47349841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.6906979E-03 (-0.5244435E-03) number of electron 325.9999850 magnetization augmentation part 9.1743079 magnetization Broyden mixing: rms(total) = 0.25839E-01 rms(broyden)= 0.25769E-01 rms(prec ) = 0.29663E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0355 2.3230 2.3230 2.1162 1.0850 1.0850 0.7223 0.7223 0.6873 0.6873 0.8314 0.8314 0.9041 0.9041 0.4675 0.6665 0.2123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22811.35985652 -Hartree energ DENC = -37491.82614361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.47652938 PAW double counting = 34814.13260660 -34144.62498431 entropy T*S EENTRO = -0.00664170 eigenvalues EBANDS = -2605.86927528 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.47617819 eV energy without entropy = -444.46953649 energy(sigma->0) = -444.47396429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) :-0.1764405E-02 (-0.2085772E-03) number of electron 325.9999850 magnetization augmentation part 9.1849685 magnetization Broyden mixing: rms(total) = 0.25117E-01 rms(broyden)= 0.25060E-01 rms(prec ) = 0.27580E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1025 2.8283 2.3850 2.3850 1.2545 1.2545 0.7030 0.7030 0.9862 0.9862 0.6913 0.6913 0.8934 0.8934 0.4674 0.7034 0.7034 0.2123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22811.35985652 -Hartree energ DENC = -37491.46650913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45972339 PAW double counting = 34808.28375684 -34138.77591754 entropy T*S EENTRO = -0.00395704 eigenvalues EBANDS = -2606.21676984 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.47794260 eV energy without entropy = -444.47398556 energy(sigma->0) = -444.47662359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.2495959E-02 (-0.3800760E-03) number of electron 325.9999850 magnetization augmentation part 9.1772981 magnetization Broyden mixing: rms(total) = 0.25442E-01 rms(broyden)= 0.25353E-01 rms(prec ) = 0.28637E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1150 2.9964 2.4791 2.4791 1.2796 1.2796 0.6973 0.6973 1.0140 1.0140 0.9639 0.6921 0.6921 0.8535 0.8535 0.4674 0.7384 0.6600 0.2123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22811.35985652 -Hartree energ DENC = -37490.23623130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.47242511 PAW double counting = 34814.59646349 -34145.10256085 entropy T*S EENTRO = -0.00951885 eigenvalues EBANDS = -2607.44274689 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.48043856 eV energy without entropy = -444.47091971 energy(sigma->0) = -444.47726561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.1048150E-02 (-0.1728084E-03) number of electron 325.9999849 magnetization augmentation part 9.1853999 magnetization Broyden mixing: rms(total) = 0.73355E-02 rms(broyden)= 0.71824E-02 rms(prec ) = 0.79325E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1646 3.7461 2.4989 2.2679 1.2991 1.2991 1.1172 1.1172 0.6965 0.6965 1.0758 1.0758 0.6925 0.6925 0.8799 0.8799 0.4674 0.7061 0.7061 0.2123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22811.35985652 -Hartree energ DENC = -37489.95638197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46614007 PAW double counting = 34814.82031206 -34145.31989105 entropy T*S EENTRO = -0.01158659 eigenvalues EBANDS = -2607.72180996 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.48148671 eV energy without entropy = -444.46990012 energy(sigma->0) = -444.47762451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.1771922E-02 (-0.1722218E-03) number of electron 325.9999849 magnetization augmentation part 9.1940670 magnetization Broyden mixing: rms(total) = 0.17212E-01 rms(broyden)= 0.17112E-01 rms(prec ) = 0.19659E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2124 4.5773 2.4152 2.4152 1.8750 0.6961 0.6961 1.0497 1.0497 1.0237 1.0237 1.0840 1.0840 0.6925 0.6925 0.8918 0.8918 0.4674 0.7206 0.6899 0.2123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22811.35985652 -Hartree energ DENC = -37489.61551697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45921089 PAW double counting = 34811.17536495 -34141.67046046 entropy T*S EENTRO = -0.01374186 eigenvalues EBANDS = -2608.05984591 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.48325863 eV energy without entropy = -444.46951677 energy(sigma->0) = -444.47867801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.4465126E-03 (-0.4297451E-04) number of electron 325.9999849 magnetization augmentation part 9.1900880 magnetization Broyden mixing: rms(total) = 0.72382E-02 rms(broyden)= 0.72254E-02 rms(prec ) = 0.82412E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2515 5.2023 2.7641 2.3535 1.9747 0.6959 0.6959 1.0507 1.0507 1.1442 1.1442 1.0190 1.0190 0.6926 0.6926 0.4674 0.9700 0.8657 0.8657 0.7003 0.7003 0.2123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22811.35985652 -Hartree energ DENC = -37489.16114441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45984293 PAW double counting = 34814.52440304 -34145.02394488 entropy T*S EENTRO = -0.01273519 eigenvalues EBANDS = -2608.51185736 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.48370514 eV energy without entropy = -444.47096995 energy(sigma->0) = -444.47946008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.2817087E-03 (-0.1304113E-04) number of electron 325.9999849 magnetization augmentation part 9.1898939 magnetization Broyden mixing: rms(total) = 0.65242E-02 rms(broyden)= 0.65218E-02 rms(prec ) = 0.73456E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2463 5.3930 2.7675 2.1882 2.1882 1.3063 1.3063 1.0726 1.0726 0.6960 0.6960 0.9376 0.9376 0.8851 0.8851 0.6926 0.6926 0.8054 0.8054 0.4674 0.7054 0.7054 0.2123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22811.35985652 -Hartree energ DENC = -37489.00277451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45923909 PAW double counting = 34815.36192848 -34145.86251335 entropy T*S EENTRO = -0.01249131 eigenvalues EBANDS = -2608.66910598 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.48398685 eV energy without entropy = -444.47149555 energy(sigma->0) = -444.47982308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1328 total energy-change (2. order) :-0.1357575E-03 (-0.5779613E-05) number of electron 325.9999849 magnetization augmentation part 9.1878350 magnetization Broyden mixing: rms(total) = 0.83379E-02 rms(broyden)= 0.83193E-02 rms(prec ) = 0.88843E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3144 6.3615 2.9230 2.2753 2.1275 1.6213 1.6213 0.6959 0.6959 1.0099 1.0099 0.9801 0.9801 0.6924 0.6924 1.0066 1.0066 0.9225 0.9225 0.2123 0.4674 0.7320 0.6600 0.6143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22811.35985652 -Hartree energ DENC = -37488.80770488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45921288 PAW double counting = 34813.86806406 -34144.36821575 entropy T*S EENTRO = -0.01360516 eigenvalues EBANDS = -2608.86360449 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.48412261 eV energy without entropy = -444.47051745 energy(sigma->0) = -444.47958756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.1094993E-03 (-0.1069090E-04) number of electron 325.9999849 magnetization augmentation part 9.1879659 magnetization Broyden mixing: rms(total) = 0.20811E-02 rms(broyden)= 0.19463E-02 rms(prec ) = 0.22170E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2912 6.3119 2.8460 2.3634 2.3634 1.6277 1.6277 0.6959 0.6959 0.9984 0.9984 1.0205 1.0205 0.9980 0.9980 0.6924 0.6924 0.8872 0.8872 0.2123 0.4674 0.7038 0.7038 0.5878 0.5878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22811.35985652 -Hartree energ DENC = -37488.77168385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46050621 PAW double counting = 34817.10813920 -34147.60734890 entropy T*S EENTRO = -0.01160662 eigenvalues EBANDS = -2608.90396888 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.48423211 eV energy without entropy = -444.47262548 energy(sigma->0) = -444.48036323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) :-0.7224420E-04 (-0.2916566E-05) number of electron 325.9999849 magnetization augmentation part 9.1873202 magnetization Broyden mixing: rms(total) = 0.20444E-02 rms(broyden)= 0.20416E-02 rms(prec ) = 0.22017E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2866 6.5391 2.9381 2.5074 2.0809 1.4729 1.4729 0.6959 0.6959 1.0241 1.0241 1.0145 1.0145 1.1749 1.1749 0.7606 0.7606 0.6924 0.6924 0.8972 0.8972 0.2123 0.4674 0.7342 0.6632 0.5566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22811.35985652 -Hartree energ DENC = -37488.70684351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46026882 PAW double counting = 34816.61826054 -34147.11737051 entropy T*S EENTRO = -0.01195553 eigenvalues EBANDS = -2608.96839489 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.48430435 eV energy without entropy = -444.47234883 energy(sigma->0) = -444.48031918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.2249573E-04 (-0.6680519E-06) number of electron 325.9999849 magnetization augmentation part 9.1875958 magnetization Broyden mixing: rms(total) = 0.13497E-02 rms(broyden)= 0.13437E-02 rms(prec ) = 0.14955E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3198 6.7387 3.3099 2.6130 1.9538 1.9538 1.3022 1.3022 0.6959 0.6959 0.9768 0.9768 1.0822 1.0822 0.9921 0.9921 1.1504 0.6925 0.6925 0.2123 0.8658 0.8658 0.4674 0.7468 0.7468 0.6485 0.5592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22811.35985652 -Hartree energ DENC = -37488.72104307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46086767 PAW double counting = 34817.38300415 -34147.88253787 entropy T*S EENTRO = -0.01161358 eigenvalues EBANDS = -2608.95473487 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.48432685 eV energy without entropy = -444.47271327 energy(sigma->0) = -444.48045566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.2758072E-04 (-0.7128790E-06) number of electron 325.9999849 magnetization augmentation part 9.1875287 magnetization Broyden mixing: rms(total) = 0.16086E-02 rms(broyden)= 0.15933E-02 rms(prec ) = 0.17041E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3456 7.0436 3.1909 2.9207 2.0874 2.0874 1.4868 1.4868 0.6959 0.6959 1.0096 1.0096 1.2337 1.0027 1.0027 0.9196 0.9196 0.2123 0.6925 0.6925 0.8718 0.8718 0.9672 0.4674 0.7689 0.7689 0.6125 0.6125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22811.35985652 -Hartree energ DENC = -37488.69468467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46085060 PAW double counting = 34817.51766597 -34148.01753548 entropy T*S EENTRO = -0.01104983 eigenvalues EBANDS = -2608.98133175 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.48435443 eV energy without entropy = -444.47330460 energy(sigma->0) = -444.48067115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.1226754E-04 (-0.8431948E-06) number of electron 325.9999849 magnetization augmentation part 9.1871331 magnetization Broyden mixing: rms(total) = 0.44087E-03 rms(broyden)= 0.41522E-03 rms(prec ) = 0.46551E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3550 7.3118 3.1046 3.0205 2.3878 2.3878 1.4071 1.4071 0.6959 0.6959 1.0155 1.0155 1.1226 1.1226 0.9248 0.9248 0.9713 0.9713 0.6925 0.6925 0.2123 0.9574 0.9574 0.8942 0.4674 0.7064 0.7064 0.5826 0.5826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22811.35985652 -Hartree energ DENC = -37488.63664751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46078679 PAW double counting = 34817.21483335 -34147.71516606 entropy T*S EENTRO = -0.01149640 eigenvalues EBANDS = -2609.03840760 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.48436670 eV energy without entropy = -444.47287030 energy(sigma->0) = -444.48053456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.8561332E-05 (-0.3714717E-06) number of electron 325.9999849 magnetization augmentation part 9.1871331 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22811.35985652 -Hartree energ DENC = -37488.61696169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46070174 PAW double counting = 34817.22294379 -34147.72362523 entropy T*S EENTRO = -0.01146557 eigenvalues EBANDS = -2609.05769903 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.48437526 eV energy without entropy = -444.47290969 energy(sigma->0) = -444.48055340 -------------------------------------------------------------------------------------------------------- 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 -89.8368 2 -89.8719 3 -89.8327 4 -89.8481 5 -89.9771 6 -89.9879 7 -89.7233 8 -90.1722 9 -89.7153 10 -90.1640 11 -90.6678 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0.682E-12 -.568E-13 0.735E+02 -.478E+02 -.199E+02 0.223E-02 0.107E+00 -.395E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50144 7.78080 0.68293 -0.004929 0.004458 0.013191 6.50267 9.75826 4.82165 0.001969 -0.014462 -0.001752 0.75418 7.77697 2.09396 -0.006674 0.006679 -0.007839 0.75373 9.70912 3.44717 -0.013587 -0.021888 -0.009066 6.56145 13.70242 4.73432 -0.029863 -0.029472 -0.043263 0.78910 13.60850 3.32724 0.046979 0.022343 0.060029 6.51412 11.62137 0.69847 -0.012435 -0.016538 -0.004292 6.47723 5.80699 4.79202 0.001213 -0.000835 -0.002663 0.76036 11.60893 2.08653 0.031201 0.010085 0.021979 0.72909 5.78818 3.40305 -0.000148 0.004033 0.001918 2.58017 16.66950 5.65034 0.053027 0.030394 -0.280004 6.50540 7.79310 6.11835 -0.001566 0.004340 -0.003721 6.50869 9.72278 10.17574 -0.007480 -0.047716 0.002470 0.75897 7.80722 7.51869 -0.008251 -0.016999 -0.018685 0.76093 9.78616 8.80180 0.004478 -0.008878 0.012111 6.52181 13.62191 10.28754 -0.005037 0.041879 -0.053631 0.77903 13.71923 8.93649 0.035110 -0.084276 -0.001200 6.51319 11.75233 6.09910 0.002515 -0.001539 0.017432 6.47663 5.78632 10.21500 0.000333 0.018481 0.006289 0.75821 11.78003 7.51448 0.000101 0.054681 0.034184 0.73027 5.81055 8.82915 -0.002303 -0.011115 0.012962 2.66904 7.77511 0.68295 0.005941 0.010886 0.015211 2.67298 9.75890 4.81601 -0.000748 0.003383 -0.017116 4.58458 7.77988 2.09442 0.006865 0.006729 -0.012651 4.59048 9.71457 3.44492 0.012908 -0.031868 -0.005743 2.71033 13.67376 4.70396 0.030885 -0.025545 -0.011301 4.64911 13.63010 3.34406 -0.059078 0.040428 0.050002 2.68790 11.59990 0.72593 0.006292 0.024994 -0.042128 2.64524 5.80648 4.79030 0.003756 -0.012383 -0.008097 4.61282 11.62211 2.09562 -0.033151 0.017957 0.051976 4.56109 5.78955 3.40322 0.008003 0.012593 -0.003924 2.67166 7.79464 6.11342 0.001416 -0.010458 0.011137 2.67496 9.71536 10.17930 0.010286 -0.005500 0.014514 4.58691 7.79850 7.51480 0.007923 -0.000979 -0.005612 4.59149 9.77149 8.80353 -0.003411 -0.001718 0.014636 2.68742 13.59333 10.31923 -0.014338 0.036123 -0.046199 4.58648 13.68002 8.92811 -0.050592 0.029467 -0.026134 2.67382 11.74341 6.10658 0.005747 0.072616 -0.011168 2.64452 5.78421 10.21629 0.003572 0.001935 0.003461 4.59447 11.75666 7.50598 0.008203 0.058575 0.014336 4.55995 5.80605 8.82934 0.005032 -0.009205 0.009097 4.63225 16.71375 8.00081 0.153893 0.049279 -0.117130 2.70808 15.03635 5.63349 0.034542 -0.112426 -0.025839 0.84916 14.93594 2.29605 0.003829 -0.019645 0.020346 2.56050 4.50902 5.86495 -0.000261 0.000358 0.007256 0.64254 4.48001 2.34089 0.004519 0.003703 0.000959 2.78094 14.91424 0.51705 0.019063 -0.017731 -0.017173 0.94894 15.16297 8.15277 0.116213 -0.054074 0.022855 2.55932 4.47948 0.44507 0.002047 -0.001688 -0.000921 0.64509 4.52196 7.74397 -0.000738 0.001586 -0.004915 6.54714 15.03193 5.71570 -0.001751 0.037183 0.001624 4.70791 14.94301 2.29673 0.025518 -0.027843 0.015455 6.39119 4.50997 5.86723 0.002607 0.001785 0.003694 4.47634 4.48150 2.34063 0.003195 0.010396 0.001940 6.60378 14.94529 0.48523 0.001931 -0.015843 -0.012639 4.54669 15.07798 8.05026 -0.051641 -0.025703 -0.065144 6.39123 4.48118 0.44384 0.005510 0.013109 -0.005160 4.47619 4.51594 7.74590 0.000372 0.001388 -0.003701 0.08551 15.03073 1.64124 -0.017141 0.024678 -0.007093 7.15168 4.42367 6.51887 0.002668 -0.001247 -0.000477 1.40102 4.38779 1.68935 0.001817 0.000807 0.003247 2.00887 15.04168 1.15410 -0.003827 -0.001898 0.012005 0.19919 15.76277 7.99016 -0.161596 0.095605 -0.023203 7.14956 4.39002 1.09598 -0.001075 0.002030 -0.004906 1.40657 4.42998 7.09429 0.003513 0.002723 0.001007 7.18478 15.76989 5.60662 -0.041015 -0.024244 -0.016051 3.93189 15.04563 1.65586 -0.002474 0.000105 0.016702 3.32095 4.41845 6.51571 0.002384 0.005642 -0.000740 5.23442 4.39126 1.68816 -0.001814 -0.000647 0.004745 5.83650 15.04975 1.13546 -0.012099 0.025449 0.028121 3.31790 4.38978 1.09698 -0.000496 -0.000690 -0.003956 5.23735 4.42717 7.09516 0.001823 0.000033 0.003177 3.31715 18.91470 7.10852 -0.137849 0.930853 0.142022 3.61638 17.36879 6.79592 0.362041 0.139596 -0.437099 6.17337 17.08551 7.79558 0.161778 0.030064 -0.033435 2.79746 17.18909 4.17056 0.019074 0.010301 -0.216917 4.27025 17.21772 9.46798 -0.108737 0.114531 -0.045387 1.00981 16.93661 5.92963 0.081205 0.127692 0.086546 3.19914 19.86120 7.30589 -0.599798 0.195660 0.731468 4.49119 18.76910 5.66016 0.092604 -1.682564 0.187968 ----------------------------------------------------------------------------------- total drift: -0.006569 0.028910 -0.019474 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.4843752580 eV energy without entropy= -444.4729096930 energy(sigma->0) = -444.48055340 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.922 0.056 1.703 2 0.723 0.926 0.061 1.710 3 0.724 0.924 0.057 1.705 4 0.723 0.931 0.062 1.717 5 0.705 0.924 0.165 1.794 6 0.710 0.926 0.152 1.788 7 0.726 0.940 0.060 1.725 8 0.706 0.915 0.148 1.769 9 0.725 0.941 0.060 1.726 10 0.706 0.916 0.149 1.771 11 0.626 0.951 0.484 2.060 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.924 0.057 1.706 15 0.724 0.923 0.060 1.707 16 0.710 0.926 0.152 1.789 17 0.705 0.923 0.165 1.793 18 0.725 0.921 0.056 1.702 19 0.706 0.916 0.149 1.771 20 0.726 0.915 0.055 1.696 21 0.706 0.915 0.149 1.770 22 0.724 0.924 0.057 1.705 23 0.723 0.926 0.061 1.710 24 0.724 0.923 0.056 1.704 25 0.723 0.931 0.062 1.717 26 0.704 0.913 0.166 1.784 27 0.711 0.920 0.151 1.782 28 0.725 0.942 0.060 1.727 29 0.706 0.915 0.148 1.770 30 0.726 0.939 0.059 1.724 31 0.706 0.916 0.149 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.930 0.062 1.715 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.060 1.708 36 0.710 0.928 0.152 1.790 37 0.704 0.914 0.165 1.783 38 0.725 0.920 0.056 1.700 39 0.706 0.917 0.149 1.772 40 0.725 0.917 0.055 1.697 41 0.706 0.915 0.149 1.770 42 0.624 0.950 0.485 2.059 43 1.237 2.970 0.005 4.213 44 1.247 2.935 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.937 0.009 4.193 48 1.245 2.945 0.010 4.200 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.244 2.944 0.010 4.197 52 1.247 2.935 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.188 55 1.248 2.935 0.009 4.191 56 1.236 2.969 0.005 4.210 57 1.247 2.931 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.143 63 0.148 0.006 0.000 0.155 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.145 0.006 0.000 0.151 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 0.136 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.135 0.007 0.000 0.143 74 0.999 2.072 0.007 3.078 75 1.473 3.755 0.005 5.233 76 1.475 3.752 0.006 5.233 77 1.475 3.749 0.006 5.229 78 1.472 3.755 0.005 5.231 79 1.470 3.754 0.007 5.231 80 1.499 3.570 0.001 5.070 -------------------------------------------------- tot 61.82 110.37 5.01 177.20 total amount of memory used by VASP MPI-rank0 810220. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9205. 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): 781.310 User time (sec): 779.346 System time (sec): 1.964 Elapsed time (sec): 781.305 Maximum memory used (kb): 1577152. Average memory used (kb): N/A Minor page faults: 192668 Major page faults: 0 Voluntary context switches: 8256