iterations/neb0_image08_iter51_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status: terminatedvasp.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 2024.09.29 08:47:50 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 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 = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 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 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 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 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 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 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 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 = 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 = 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 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (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 H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (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 0.224 0.525 0.340- 31 1.10 32 1.11 8 1.85 7 1.87 2 0.276 0.395 0.293- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.146 0.454 0.242- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.650 0.643 0.473- 52 1.10 53 1.11 12 1.85 13 1.90 5 0.559 0.583 0.515- 57 1.09 55 1.11 56 1.13 12 1.88 6 0.587 0.777 0.471- 59 1.10 60 1.10 58 1.11 13 1.91 7 0.277 0.488 0.299- 18 1.65 17 1.66 2 1.87 1 1.87 8 0.178 0.534 0.260- 20 1.66 19 1.67 1 1.85 3 1.87 9 0.367 0.536 0.373- 42 1.49 43 1.52 18 1.64 25 1.74 10 0.447 0.466 0.347- 45 1.48 44 1.54 25 1.73 27 1.88 11 0.383 0.419 0.499- 47 1.51 46 1.52 25 1.73 26 1.73 12 0.608 0.580 0.436- 21 1.63 22 1.64 4 1.85 5 1.88 13 0.637 0.729 0.426- 23 1.67 24 1.69 4 1.90 6 1.91 14 0.628 0.424 0.421- 64 1.49 63 1.52 22 1.63 28 1.76 15 0.562 0.323 0.351- 66 1.50 65 1.50 30 1.73 28 1.74 16 0.557 0.368 0.547- 67 1.50 68 1.50 29 1.72 28 1.79 17 0.290 0.519 0.200- 33 0.98 7 1.66 18 0.315 0.512 0.373- 9 1.64 7 1.65 19 0.202 0.561 0.166- 40 0.97 8 1.67 20 0.142 0.594 0.288- 41 0.97 8 1.66 21 0.590 0.589 0.335- 54 0.97 12 1.63 22 0.624 0.502 0.448- 14 1.63 12 1.64 23 0.631 0.717 0.316- 61 0.97 13 1.67 24 0.683 0.776 0.439- 62 0.97 13 1.69 25 0.399 0.468 0.410- 10 1.73 11 1.73 9 1.74 26 0.354 0.457 0.586- 48 1.02 49 1.02 11 1.73 27 0.448 0.558 0.321- 50 1.09 51 1.21 10 1.88 28 0.581 0.372 0.438- 15 1.74 14 1.76 16 1.79 29 0.594 0.387 0.632- 70 1.00 69 1.00 16 1.72 30 0.596 0.260 0.312- 71 1.02 72 1.02 15 1.73 31 0.213 0.497 0.399- 1 1.10 32 0.233 0.576 0.365- 1 1.11 33 0.265 0.541 0.170- 17 0.98 34 0.271 0.371 0.358- 2 1.10 35 0.308 0.376 0.266- 2 1.10 36 0.250 0.378 0.248- 2 1.10 37 0.120 0.461 0.192- 3 1.10 38 0.131 0.437 0.304- 3 1.10 39 0.168 0.414 0.219- 3 1.10 40 0.183 0.583 0.123- 19 0.97 41 0.114 0.581 0.314- 20 0.97 42 0.382 0.556 0.282- 9 1.49 43 0.369 0.596 0.436- 9 1.52 44 0.482 0.439 0.412- 10 1.54 45 0.454 0.430 0.262- 10 1.48 46 0.351 0.366 0.464- 11 1.52 47 0.423 0.386 0.539- 11 1.51 48 0.323 0.475 0.575- 26 1.02 49 0.370 0.489 0.630- 26 1.02 50 0.484 0.565 0.317- 27 1.09 51 0.430 0.589 0.380- 27 1.21 52 0.639 0.644 0.543- 4 1.10 53 0.686 0.633 0.466- 4 1.11 54 0.602 0.624 0.297- 21 0.97 55 0.564 0.593 0.587- 5 1.11 56 0.553 0.529 0.498- 5 1.13 57 0.535 0.617 0.484- 5 1.09 58 0.585 0.828 0.442- 6 1.11 59 0.588 0.783 0.544- 6 1.10 60 0.554 0.753 0.456- 6 1.10 61 0.637 0.754 0.276- 23 0.97 62 0.682 0.807 0.488- 24 0.97 63 0.638 0.418 0.322- 14 1.52 64 0.667 0.401 0.475- 14 1.49 65 0.520 0.290 0.383- 15 1.50 66 0.553 0.366 0.271- 15 1.50 67 0.521 0.418 0.558- 16 1.50 68 0.540 0.298 0.557- 16 1.50 69 0.598 0.435 0.647- 29 1.00 70 0.620 0.358 0.646- 29 1.00 71 0.621 0.271 0.267- 30 1.02 72 0.606 0.221 0.352- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 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 : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.223828680 0.525223440 0.340422190 0.276268280 0.394584550 0.292600470 0.146188160 0.454095610 0.242023250 0.649623950 0.643178600 0.472740570 0.559378170 0.583471300 0.514690420 0.586661640 0.776734080 0.470964110 0.277206670 0.487906650 0.298597100 0.177558860 0.533877130 0.259879940 0.367023710 0.536254970 0.373347380 0.446848970 0.466287410 0.346717180 0.382545760 0.419198670 0.499320830 0.608393560 0.580286840 0.436377700 0.636966270 0.729056040 0.425730380 0.628311210 0.423695020 0.421166520 0.561960790 0.322917910 0.350698690 0.557370990 0.367861430 0.546586230 0.290406790 0.519455630 0.199983000 0.314735950 0.511653420 0.372505420 0.202209150 0.560843250 0.166377310 0.142185310 0.594313330 0.288199850 0.589839930 0.589031470 0.335227420 0.624124750 0.502404490 0.448206230 0.630754730 0.717156460 0.315955750 0.683093140 0.776332820 0.438994890 0.398552810 0.468402620 0.409878100 0.354373490 0.457112330 0.586496260 0.447669660 0.558111290 0.320683100 0.581492430 0.371992760 0.437879140 0.593665010 0.386760880 0.631843510 0.596115930 0.259913780 0.311689760 0.212726690 0.496680360 0.399386600 0.232574410 0.575863990 0.364563920 0.265361890 0.541404210 0.169848610 0.270977050 0.371484480 0.358208310 0.307955320 0.375546010 0.265861210 0.249549180 0.377938450 0.247710760 0.119653220 0.460514660 0.192183370 0.130573680 0.436829940 0.304373840 0.168269790 0.413801010 0.218736960 0.183274800 0.582917710 0.122669630 0.113792230 0.581156970 0.313821730 0.381897740 0.556398440 0.282370020 0.369281920 0.595575200 0.436280750 0.481744010 0.438579760 0.411936850 0.453859680 0.430034640 0.262105500 0.350576110 0.366433530 0.463571600 0.423171810 0.386046520 0.538745510 0.323148290 0.475088290 0.575426930 0.370106420 0.488711960 0.629520490 0.483771100 0.565169300 0.316623040 0.430093950 0.589336350 0.380320600 0.638859520 0.644247130 0.542977810 0.685994090 0.633371930 0.465982370 0.601818990 0.624222750 0.297313200 0.563822500 0.593477800 0.587119350 0.553298630 0.529248190 0.497574900 0.535069750 0.616893710 0.483867930 0.585448110 0.827536720 0.441512380 0.588269950 0.783211450 0.543951890 0.554200590 0.753275270 0.455714170 0.636869480 0.753983920 0.275883660 0.682208340 0.807444790 0.488422460 0.638274340 0.417690240 0.322470290 0.667102730 0.401219060 0.475459000 0.519874580 0.290246730 0.383137460 0.553458980 0.365859680 0.270646890 0.520750700 0.417874860 0.557929460 0.539502770 0.298329040 0.556673480 0.598226820 0.434817370 0.647377190 0.620084290 0.358429250 0.646348350 0.620971860 0.270961140 0.267440640 0.605856820 0.221335930 0.351956240 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 Length of vectors 0.033333333 0.050000000 0.066666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129 number of dos NEDOS = 301 number of ions NIONS = 72 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = ****** max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568 dimension x,y,z NGX = 150 NGY = 98 NGZ = 80 dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160 support grid NGXF= 300 NGYF= 196 NGZF= 160 ions per type = 6 10 8 6 42 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 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. 48.92 32.61 24.46*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 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= -0.206E-25a.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 = 12.01 28.09 16.00 14.00 1.00 Ionic Valenz ZVAL = 4.00 4.00 6.00 5.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 1.11 0.73 0.75 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 184.0000 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 = 0.19E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 125.00 843.54 Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386 Thomas-Fermi vector in A = 1.426660 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 37 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 : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.22382868 0.52522344 0.34042219 0.27626828 0.39458455 0.29260047 0.14618816 0.45409561 0.24202325 0.64962395 0.64317860 0.47274057 0.55937817 0.58347130 0.51469042 0.58666164 0.77673408 0.47096411 0.27720667 0.48790665 0.29859710 0.17755886 0.53387713 0.25987994 0.36702371 0.53625497 0.37334738 0.44684897 0.46628741 0.34671718 0.38254576 0.41919867 0.49932083 0.60839356 0.58028684 0.43637770 0.63696627 0.72905604 0.42573038 0.62831121 0.42369502 0.42116652 0.56196079 0.32291791 0.35069869 0.55737099 0.36786143 0.54658623 0.29040679 0.51945563 0.19998300 0.31473595 0.51165342 0.37250542 0.20220915 0.56084325 0.16637731 0.14218531 0.59431333 0.28819985 0.58983993 0.58903147 0.33522742 0.62412475 0.50240449 0.44820623 0.63075473 0.71715646 0.31595575 0.68309314 0.77633282 0.43899489 0.39855281 0.46840262 0.40987810 0.35437349 0.45711233 0.58649626 0.44766966 0.55811129 0.32068310 0.58149243 0.37199276 0.43787914 0.59366501 0.38676088 0.63184351 0.59611593 0.25991378 0.31168976 0.21272669 0.49668036 0.39938660 0.23257441 0.57586399 0.36456392 0.26536189 0.54140421 0.16984861 0.27097705 0.37148448 0.35820831 0.30795532 0.37554601 0.26586121 0.24954918 0.37793845 0.24771076 0.11965322 0.46051466 0.19218337 0.13057368 0.43682994 0.30437384 0.16826979 0.41380101 0.21873696 0.18327480 0.58291771 0.12266963 0.11379223 0.58115697 0.31382173 0.38189774 0.55639844 0.28237002 0.36928192 0.59557520 0.43628075 0.48174401 0.43857976 0.41193685 0.45385968 0.43003464 0.26210550 0.35057611 0.36643353 0.46357160 0.42317181 0.38604652 0.53874551 0.32314829 0.47508829 0.57542693 0.37010642 0.48871196 0.62952049 0.48377110 0.56516930 0.31662304 0.43009395 0.58933635 0.38032060 0.63885952 0.64424713 0.54297781 0.68599409 0.63337193 0.46598237 0.60181899 0.62422275 0.29731320 0.56382250 0.59347780 0.58711935 0.55329863 0.52924819 0.49757490 0.53506975 0.61689371 0.48386793 0.58544811 0.82753672 0.44151238 0.58826995 0.78321145 0.54395189 0.55420059 0.75327527 0.45571417 0.63686948 0.75398392 0.27588366 0.68220834 0.80744479 0.48842246 0.63827434 0.41769024 0.32247029 0.66710273 0.40121906 0.47545900 0.51987458 0.29024673 0.38313746 0.55345898 0.36585968 0.27064689 0.52075070 0.41787486 0.55792946 0.53950277 0.29832904 0.55667348 0.59822682 0.43481737 0.64737719 0.62008429 0.35842925 0.64634835 0.62097186 0.27096114 0.26744064 0.60585682 0.22133593 0.35195624 position of ions in cartesian coordinates (Angst): 6.71486040 10.50446880 5.10633285 8.28804840 7.89169100 4.38900705 4.38564480 9.08191220 3.63034875 19.48871850 12.86357200 7.09110855 16.78134510 11.66942600 7.72035630 17.59984920 15.53468160 7.06446165 8.31620010 9.75813300 4.47895650 5.32676580 10.67754260 3.89819910 11.01071130 10.72509940 5.60021070 13.40546910 9.32574820 5.20075770 11.47637280 8.38397340 7.48981245 18.25180680 11.60573680 6.54566550 19.10898810 14.58112080 6.38595570 18.84933630 8.47390040 6.31749780 16.85882370 6.45835820 5.26048035 16.72112970 7.35722860 8.19879345 8.71220370 10.38911260 2.99974500 9.44207850 10.23306840 5.58758130 6.06627450 11.21686500 2.49565965 4.26555930 11.88626660 4.32299775 17.69519790 11.78062940 5.02841130 18.72374250 10.04808980 6.72309345 18.92264190 14.34312920 4.73933625 20.49279420 15.52665640 6.58492335 11.95658430 9.36805240 6.14817150 10.63120470 9.14224660 8.79744390 13.43008980 11.16222580 4.81024650 17.44477290 7.43985520 6.56818710 17.80995030 7.73521760 9.47765265 17.88347790 5.19827560 4.67534640 6.38180070 9.93360720 5.99079900 6.97723230 11.51727980 5.46845880 7.96085670 10.82808420 2.54772915 8.12931150 7.42968960 5.37312465 9.23865960 7.51092020 3.98791815 7.48647540 7.55876900 3.71566140 3.58959660 9.21029320 2.88275055 3.91721040 8.73659880 4.56560760 5.04809370 8.27602020 3.28105440 5.49824400 11.65835420 1.84004445 3.41376690 11.62313940 4.70732595 11.45693220 11.12796880 4.23555030 11.07845760 11.91150400 6.54421125 14.45232030 8.77159520 6.17905275 13.61579040 8.60069280 3.93158250 10.51728330 7.32867060 6.95357400 12.69515430 7.72093040 8.08118265 9.69444870 9.50176580 8.63140395 11.10319260 9.77423920 9.44280735 14.51313300 11.30338600 4.74934560 12.90281850 11.78672700 5.70480900 19.16578560 12.88494260 8.14466715 20.57982270 12.66743860 6.98973555 18.05456970 12.48445500 4.45969800 16.91467500 11.86955600 8.80679025 16.59895890 10.58496380 7.46362350 16.05209250 12.33787420 7.25801895 17.56344330 16.55073440 6.62268570 17.64809850 15.66422900 8.15927835 16.62601770 15.06550540 6.83571255 19.10608440 15.07967840 4.13825490 20.46625020 16.14889580 7.32633690 19.14823020 8.35380480 4.83705435 20.01308190 8.02438120 7.13188500 15.59623740 5.80493460 5.74706190 16.60376940 7.31719360 4.05970335 15.62252100 8.35749720 8.36894190 16.18508310 5.96658080 8.35010220 17.94680460 8.69634740 9.71065785 18.60252870 7.16858500 9.69522525 18.62915580 5.41922280 4.01160960 18.17570460 4.42671860 5.27934360 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 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 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 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 563050. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8018. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2413 Maximum index for augmentation-charges 1419 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1442219E+04 (-0.4419562E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15217.77002709 -Hartree energ DENC = -20744.12440645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85708407 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01953632 eigenvalues EBANDS = -1101.15302757 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1442.21916565 eV energy without entropy = 1442.19962933 energy(sigma->0) = 1442.21265354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1215109E+04 (-0.1141325E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15217.77002709 -Hartree energ DENC = -20744.12440645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85708407 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05384385 eigenvalues EBANDS = -2316.29657925 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.10992149 eV energy without entropy = 227.05607765 energy(sigma->0) = 227.09197354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.5917414E+03 (-0.5882829E+03) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15217.77002709 -Hartree energ DENC = -20744.12440645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85708407 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01370824 eigenvalues EBANDS = -2907.99785886 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.63149373 eV energy without entropy = -364.64520197 energy(sigma->0) = -364.63606314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6521072E+02 (-0.6494590E+02) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15217.77002709 -Hartree energ DENC = -20744.12440645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85708407 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159677 eigenvalues EBANDS = -2973.20646752 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -429.84221386 eV energy without entropy = -429.85381062 energy(sigma->0) = -429.84607945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1429213E+01 (-0.1426464E+01) number of electron 183.9999999 magnetization augmentation part 8.2399447 magnetization Broyden mixing: rms(total) = 0.42325E+01 rms(broyden)= 0.42300E+01 rms(prec ) = 0.43917E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15217.77002709 -Hartree energ DENC = -20744.12440645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85708407 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159678 eigenvalues EBANDS = -2974.63568037 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.27142670 eV energy without entropy = -431.28302348 energy(sigma->0) = -431.27529229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4510539E+02 (-0.1483175E+02) number of electron 184.0000008 magnetization augmentation part 6.3279118 magnetization Broyden mixing: rms(total) = 0.20673E+01 rms(broyden)= 0.20665E+01 rms(prec ) = 0.21046E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1424 1.1424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15217.77002709 -Hartree energ DENC = -21168.67209955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.84506289 PAW double counting = 10069.44890971 -9923.88079785 entropy T*S EENTRO = 0.01466901 eigenvalues EBANDS = -2524.93351720 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.16604031 eV energy without entropy = -386.18070931 energy(sigma->0) = -386.17092998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3360191E+01 (-0.1200770E+01) number of electron 184.0000011 magnetization augmentation part 6.0529937 magnetization Broyden mixing: rms(total) = 0.10293E+01 rms(broyden)= 0.10291E+01 rms(prec ) = 0.10542E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2833 1.2833 1.2833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15217.77002709 -Hartree energ DENC = -21306.02220510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.67693970 PAW double counting = 14853.57076297 -14708.66058511 entropy T*S EENTRO = 0.03090726 eigenvalues EBANDS = -2391.41340183 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.80584942 eV energy without entropy = -382.83675668 energy(sigma->0) = -382.81615184 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1420636E+01 (-0.1816025E+00) number of electron 184.0000011 magnetization augmentation part 6.1425711 magnetization Broyden mixing: rms(total) = 0.41532E+00 rms(broyden)= 0.41529E+00 rms(prec ) = 0.43384E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4885 2.3010 1.0822 1.0822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15217.77002709 -Hartree energ DENC = -21380.71066289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.65176665 PAW double counting = 17052.53722412 -16907.83257894 entropy T*S EENTRO = 0.03208633 eigenvalues EBANDS = -2319.07478142 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.38521346 eV energy without entropy = -381.41729980 energy(sigma->0) = -381.39590891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5524126E+00 (-0.6250470E-01) number of electron 184.0000011 magnetization augmentation part 6.1067634 magnetization Broyden mixing: rms(total) = 0.11317E+00 rms(broyden)= 0.11303E+00 rms(prec ) = 0.13392E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3421 2.3101 1.1303 0.9640 0.9640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15217.77002709 -Hartree energ DENC = -21465.81688447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.84899721 PAW double counting = 18707.16581828 -18562.75178582 entropy T*S EENTRO = 0.02648304 eigenvalues EBANDS = -2237.31716184 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.83280090 eV energy without entropy = -380.85928395 energy(sigma->0) = -380.84162858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.4394034E-01 (-0.4573377E-01) number of electron 184.0000011 magnetization augmentation part 6.1012238 magnetization Broyden mixing: rms(total) = 0.69840E-01 rms(broyden)= 0.69786E-01 rms(prec ) = 0.87603E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2999 2.2798 1.4653 1.0468 1.0468 0.6610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15217.77002709 -Hartree energ DENC = -21482.52260225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.21961185 PAW double counting = 18741.99112547 -18597.53496615 entropy T*S EENTRO = 0.01338532 eigenvalues EBANDS = -2220.96714748 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.78886056 eV energy without entropy = -380.80224588 energy(sigma->0) = -380.79332233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.3168527E-01 (-0.2984005E-02) number of electron 184.0000011 magnetization augmentation part 6.1019723 magnetization Broyden mixing: rms(total) = 0.46686E-01 rms(broyden)= 0.46679E-01 rms(prec ) = 0.63480E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3908 2.1967 2.1967 1.1081 1.1081 0.8676 0.8676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15217.77002709 -Hartree energ DENC = -21499.53919855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.51682090 PAW double counting = 18753.98543319 -18609.46863127 entropy T*S EENTRO = 0.01248844 eigenvalues EBANDS = -2204.27582068 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.75717529 eV energy without entropy = -380.76966373 energy(sigma->0) = -380.76133811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2830765E-01 (-0.2558586E-02) number of electron 184.0000011 magnetization augmentation part 6.0997329 magnetization Broyden mixing: rms(total) = 0.22257E-01 rms(broyden)= 0.22250E-01 rms(prec ) = 0.36661E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4411 2.6294 2.6294 1.0961 1.0961 0.9348 0.9348 0.7674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15217.77002709 -Hartree energ DENC = -21524.94474935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.93097329 PAW double counting = 18744.47993483 -18599.90287549 entropy T*S EENTRO = 0.01243391 eigenvalues EBANDS = -2179.31631751 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.72886764 eV energy without entropy = -380.74130155 energy(sigma->0) = -380.73301228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5681609E-02 (-0.1414722E-02) number of electron 184.0000011 magnetization augmentation part 6.0968012 magnetization Broyden mixing: rms(total) = 0.16969E-01 rms(broyden)= 0.16964E-01 rms(prec ) = 0.26231E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4910 3.1412 2.5438 1.2241 1.2241 1.0372 1.0372 0.7855 0.9345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15217.77002709 -Hartree energ DENC = -21542.77985278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.18720564 PAW double counting = 18733.55520147 -18588.94667348 entropy T*S EENTRO = 0.01188810 eigenvalues EBANDS = -2161.76268767 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.72318603 eV energy without entropy = -380.73507413 energy(sigma->0) = -380.72714873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9843187E-02 (-0.1009170E-02) number of electron 184.0000011 magnetization augmentation part 6.0958214 magnetization Broyden mixing: rms(total) = 0.11280E-01 rms(broyden)= 0.11274E-01 rms(prec ) = 0.16732E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5893 3.8793 2.4720 1.9762 1.0071 1.0071 1.1354 1.1354 0.9230 0.7679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15217.77002709 -Hartree energ DENC = -21557.58370774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.31717398 PAW double counting = 18710.82061086 -18566.19517772 entropy T*S EENTRO = 0.01167508 eigenvalues EBANDS = -2147.11533637 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.73302922 eV energy without entropy = -380.74470430 energy(sigma->0) = -380.73692091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1037164E-01 (-0.4475374E-03) number of electron 184.0000011 magnetization augmentation part 6.0946809 magnetization Broyden mixing: rms(total) = 0.77645E-02 rms(broyden)= 0.77608E-02 rms(prec ) = 0.10637E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6276 4.6255 2.5151 2.2351 1.1005 1.1005 1.0682 1.0682 0.7571 0.9029 0.9029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15217.77002709 -Hartree energ DENC = -21567.80075504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.39532527 PAW double counting = 18700.80429018 -18556.17704614 entropy T*S EENTRO = 0.01167324 eigenvalues EBANDS = -2136.98862105 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.74340085 eV energy without entropy = -380.75507410 energy(sigma->0) = -380.74729194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8365707E-02 (-0.1791385E-03) number of electron 184.0000011 magnetization augmentation part 6.0951815 magnetization Broyden mixing: rms(total) = 0.52690E-02 rms(broyden)= 0.52663E-02 rms(prec ) = 0.71276E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6830 5.2588 2.5286 2.5286 1.2133 1.2133 0.7709 0.9913 0.9974 0.9974 1.0065 1.0065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15217.77002709 -Hartree energ DENC = -21572.53403337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.41256358 PAW double counting = 18696.93564575 -18552.30594599 entropy T*S EENTRO = 0.01167949 eigenvalues EBANDS = -2132.28340871 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.75176656 eV energy without entropy = -380.76344605 energy(sigma->0) = -380.75565973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.9123781E-02 (-0.4821098E-04) number of electron 184.0000011 magnetization augmentation part 6.0949026 magnetization Broyden mixing: rms(total) = 0.32572E-02 rms(broyden)= 0.32565E-02 rms(prec ) = 0.45482E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7535 6.1919 2.8034 2.3963 1.5512 1.2045 1.2045 1.0793 1.0793 0.7732 0.8853 0.9367 0.9367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15217.77002709 -Hartree energ DENC = -21575.19389712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.41755155 PAW double counting = 18704.38631182 -18559.75658621 entropy T*S EENTRO = 0.01166497 eigenvalues EBANDS = -2129.63766804 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.76089034 eV energy without entropy = -380.77255531 energy(sigma->0) = -380.76477867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6818905E-02 (-0.3561138E-04) number of electron 184.0000011 magnetization augmentation part 6.0949952 magnetization Broyden mixing: rms(total) = 0.21334E-02 rms(broyden)= 0.21328E-02 rms(prec ) = 0.29688E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8393 6.8296 3.2764 2.3033 2.3033 1.0684 1.0684 1.1735 1.1735 1.0210 1.0210 0.7690 0.9519 0.9519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15217.77002709 -Hartree energ DENC = -21576.75310724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.40945301 PAW double counting = 18706.40414567 -18561.77245072 entropy T*S EENTRO = 0.01165356 eigenvalues EBANDS = -2128.07913621 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.76770925 eV energy without entropy = -380.77936281 energy(sigma->0) = -380.77159377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6386286E-02 (-0.4712235E-04) number of electron 184.0000011 magnetization augmentation part 6.0947534 magnetization Broyden mixing: rms(total) = 0.12451E-02 rms(broyden)= 0.12443E-02 rms(prec ) = 0.16667E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8421 7.2309 3.6354 2.3448 2.3448 1.1302 1.1302 1.0472 1.0472 1.1115 1.1115 1.0238 1.0238 0.7723 0.8363 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15217.77002709 -Hartree energ DENC = -21577.62382698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.40218086 PAW double counting = 18710.56917926 -18565.93795647 entropy T*S EENTRO = 0.01165264 eigenvalues EBANDS = -2127.20705754 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.77409553 eV energy without entropy = -380.78574818 energy(sigma->0) = -380.77797975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1695404E-02 (-0.6262188E-05) number of electron 184.0000011 magnetization augmentation part 6.0946264 magnetization Broyden mixing: rms(total) = 0.93185E-03 rms(broyden)= 0.93163E-03 rms(prec ) = 0.12313E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9350 7.8792 4.1535 2.4994 2.4994 1.4531 1.4531 1.0869 1.0869 1.1177 1.1177 0.7711 1.0504 0.8903 0.9832 0.9832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15217.77002709 -Hartree energ DENC = -21577.84507638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.39979156 PAW double counting = 18710.80257273 -18566.17140271 entropy T*S EENTRO = 0.01165355 eigenvalues EBANDS = -2126.98506238 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.77579094 eV energy without entropy = -380.78744449 energy(sigma->0) = -380.77967545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1825865E-02 (-0.1130438E-04) number of electron 184.0000011 magnetization augmentation part 6.0947985 magnetization Broyden mixing: rms(total) = 0.63579E-03 rms(broyden)= 0.63536E-03 rms(prec ) = 0.76925E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9252 8.0964 4.6180 2.5072 2.5072 1.8345 1.1091 1.1091 1.2122 1.2122 1.0572 1.0572 0.9553 0.9553 0.7716 0.9377 0.8634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15217.77002709 -Hartree energ DENC = -21577.95036754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.39482585 PAW double counting = 18709.68572162 -18565.05384969 entropy T*S EENTRO = 0.01165242 eigenvalues EBANDS = -2126.87733216 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.77761680 eV energy without entropy = -380.78926923 energy(sigma->0) = -380.78150094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3568625E-03 (-0.9124837E-06) number of electron 184.0000011 magnetization augmentation part 6.0947327 magnetization Broyden mixing: rms(total) = 0.42716E-03 rms(broyden)= 0.42707E-03 rms(prec ) = 0.53868E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9599 8.3119 4.8671 2.6786 2.6786 1.8997 1.2808 1.2808 1.1120 1.1120 1.3335 1.1429 1.1429 0.9682 0.9682 0.7706 0.8850 0.8850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15217.77002709 -Hartree energ DENC = -21578.01541027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.39595028 PAW double counting = 18710.15010060 -18565.51866292 entropy T*S EENTRO = 0.01165205 eigenvalues EBANDS = -2126.81333609 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.77797367 eV energy without entropy = -380.78962572 energy(sigma->0) = -380.78185768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.3847696E-03 (-0.2576397E-05) number of electron 184.0000011 magnetization augmentation part 6.0946014 magnetization Broyden mixing: rms(total) = 0.50887E-03 rms(broyden)= 0.50846E-03 rms(prec ) = 0.55751E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9250 8.3757 5.3435 2.7954 2.5975 1.9931 1.1102 1.1102 1.3807 1.0814 1.0814 1.1663 1.1663 0.9536 0.9536 0.7715 0.8764 0.9469 0.9469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15217.77002709 -Hartree energ DENC = -21578.05132849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.39613951 PAW double counting = 18709.53514090 -18564.90387589 entropy T*S EENTRO = 0.01165238 eigenvalues EBANDS = -2126.77781953 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.77835844 eV energy without entropy = -380.79001082 energy(sigma->0) = -380.78224256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.7940725E-04 (-0.2219697E-06) number of electron 184.0000011 magnetization augmentation part 6.0946086 magnetization Broyden mixing: rms(total) = 0.37203E-03 rms(broyden)= 0.37201E-03 rms(prec ) = 0.41375E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9169 8.4662 5.4491 2.9894 2.5208 2.0321 1.6804 1.1053 1.1053 1.0745 1.0745 1.1475 1.1475 1.0726 1.0726 0.9472 0.9472 0.7706 0.8657 0.9522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15217.77002709 -Hartree energ DENC = -21578.04721529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.39571068 PAW double counting = 18709.62222653 -18564.99087023 entropy T*S EENTRO = 0.01165246 eigenvalues EBANDS = -2126.78167467 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.77843784 eV energy without entropy = -380.79009030 energy(sigma->0) = -380.78232200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.8391613E-04 (-0.5270618E-06) number of electron 184.0000011 magnetization augmentation part 6.0946932 magnetization Broyden mixing: rms(total) = 0.17485E-03 rms(broyden)= 0.17441E-03 rms(prec ) = 0.21172E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9461 8.5390 5.8706 3.4138 2.5439 2.2828 1.8960 1.0585 1.0585 1.1138 1.1138 1.2201 1.2201 1.1092 1.1092 0.9637 0.9637 0.7706 0.9226 0.8756 0.8756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15217.77002709 -Hartree energ DENC = -21578.04976657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.39542844 PAW double counting = 18709.53856409 -18564.90705799 entropy T*S EENTRO = 0.01165265 eigenvalues EBANDS = -2126.77907507 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.77852176 eV energy without entropy = -380.79017441 energy(sigma->0) = -380.78240597 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.6980020E-04 (-0.1963427E-06) number of electron 184.0000011 magnetization augmentation part 6.0946841 magnetization Broyden mixing: rms(total) = 0.11460E-03 rms(broyden)= 0.11454E-03 rms(prec ) = 0.13666E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9628 8.6660 6.0879 3.8734 2.5096 2.5096 1.9107 1.0501 1.0501 1.3678 1.3678 1.1052 1.1052 1.1185 1.1185 0.9990 0.9990 0.7712 0.8895 0.8895 0.9447 0.8858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15217.77002709 -Hartree energ DENC = -21578.06227296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.39562078 PAW double counting = 18709.47706475 -18564.84565533 entropy T*S EENTRO = 0.01165312 eigenvalues EBANDS = -2126.76673461 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.77859156 eV energy without entropy = -380.79024468 energy(sigma->0) = -380.78247593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3263648E-04 (-0.1242945E-06) number of electron 184.0000011 magnetization augmentation part 6.0946812 magnetization Broyden mixing: rms(total) = 0.95650E-04 rms(broyden)= 0.95611E-04 rms(prec ) = 0.10794E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9582 8.6252 6.4362 4.0807 2.5802 2.5802 1.9599 1.0472 1.0472 1.5711 1.1286 1.1286 1.2238 1.2238 1.1045 1.1045 0.9654 0.9654 0.8956 0.8956 0.7706 0.8729 0.8729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15217.77002709 -Hartree energ DENC = -21578.07140314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.39563496 PAW double counting = 18709.52846272 -18564.89704445 entropy T*S EENTRO = 0.01165329 eigenvalues EBANDS = -2126.75766027 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.77862420 eV energy without entropy = -380.79027749 energy(sigma->0) = -380.78250863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1342124E-04 (-0.5140682E-07) number of electron 184.0000011 magnetization augmentation part 6.0946747 magnetization Broyden mixing: rms(total) = 0.52932E-04 rms(broyden)= 0.52908E-04 rms(prec ) = 0.62707E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9734 8.7242 6.6809 4.3425 2.6318 2.6318 2.2073 1.0586 1.0586 1.4092 1.4092 1.4235 1.1467 1.1467 1.0851 1.0851 1.0087 1.0087 0.9547 0.9547 0.7708 0.9151 0.8667 0.8667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15217.77002709 -Hartree energ DENC = -21578.07511241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.39563573 PAW double counting = 18709.56552242 -18564.93410482 entropy T*S EENTRO = 0.01165315 eigenvalues EBANDS = -2126.75396437 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.77863762 eV energy without entropy = -380.79029077 energy(sigma->0) = -380.78252200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1009624E-04 (-0.3918470E-07) number of electron 184.0000011 magnetization augmentation part 6.0946738 magnetization Broyden mixing: rms(total) = 0.34769E-04 rms(broyden)= 0.34737E-04 rms(prec ) = 0.41060E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9707 8.7905 6.9385 4.5507 2.8507 2.6063 2.1994 1.0493 1.0493 1.5001 1.5001 1.1758 1.1758 1.3461 1.0753 1.0753 1.0886 1.0886 0.9737 0.9737 0.7708 0.8872 0.8872 0.8714 0.8714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15217.77002709 -Hartree energ DENC = -21578.07891981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.39560463 PAW double counting = 18709.57715891 -18564.94570864 entropy T*S EENTRO = 0.01165302 eigenvalues EBANDS = -2126.75016850 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.77864771 eV energy without entropy = -380.79030073 energy(sigma->0) = -380.78253205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4839259E-05 (-0.1745304E-07) number of electron 184.0000011 magnetization augmentation part 6.0946738 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15217.77002709 -Hartree energ DENC = -21578.08008716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.39560695 PAW double counting = 18709.58954392 -18564.95810095 entropy T*S EENTRO = 0.01165304 eigenvalues EBANDS = -2126.74900103 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.77865255 eV energy without entropy = -380.79030559 energy(sigma->0) = -380.78253690 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201 (the norm of the test charge is 1.0000) 1 -57.4306 2 -57.3502 3 -57.8941 4 -57.8050 5 -57.4420 6 -58.1053 7 -92.9155 8 -93.3871 9 -92.9283 10 -93.0929 11 -92.7792 12 -93.1826 13 -93.7683 14 -93.2493 15 -92.8291 16 -92.9771 17 -79.2600 18 -79.5000 19 -80.3582 20 -80.1585 21 -79.8441 22 -79.9377 23 -80.5047 24 -80.2312 25 -71.9556 26 -72.2693 27 -72.1937 28 -72.0605 29 -72.4729 30 -72.3017 31 -41.5951 32 -41.4738 33 -43.3139 34 -41.1455 35 -41.1191 36 -41.2306 37 -41.7097 38 -41.7395 39 -41.6699 40 -44.6471 41 -44.5922 42 -39.4354 43 -39.9096 44 -39.5814 45 -40.2897 46 -39.3803 47 -39.7076 48 -42.9180 49 -42.9242 50 -42.0045 51 -41.9026 52 -41.9542 53 -41.7133 54 -43.9692 55 -41.3278 56 -41.2353 57 -41.3012 58 -41.7758 59 -41.8053 60 -41.7214 61 -44.8615 62 -44.6873 63 -39.8381 64 -39.8597 65 -39.8031 66 -39.7695 67 -39.8240 68 -39.9437 69 -43.3773 70 -43.3801 71 -42.9585 72 -42.9803 E-fermi : -4.7486 XC(G=0): -1.0244 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0325 2.00000 2 -24.9253 2.00000 3 -24.5261 2.00000 4 -24.4229 2.00000 5 -24.3692 2.00000 6 -23.9357 2.00000 7 -23.8919 2.00000 8 -23.4108 2.00000 9 -20.7487 2.00000 10 -20.4880 2.00000 11 -20.4176 2.00000 12 -20.0728 2.00000 13 -19.5981 2.00000 14 -18.9951 2.00000 15 -17.3125 2.00000 16 -17.1575 2.00000 17 -16.8321 2.00000 18 -16.6236 2.00000 19 -16.2706 2.00000 20 -16.2026 2.00000 21 -13.8023 2.00000 22 -13.5020 2.00000 23 -13.4717 2.00000 24 -13.1730 2.00000 25 -12.8597 2.00000 26 -12.7768 2.00000 27 -12.6036 2.00000 28 -12.4183 2.00000 29 -12.3995 2.00000 30 -12.1041 2.00000 31 -11.9516 2.00000 32 -11.7885 2.00000 33 -11.3820 2.00000 34 -11.3592 2.00000 35 -11.2276 2.00000 36 -11.1339 2.00000 37 -10.6101 2.00000 38 -10.4183 2.00000 39 -10.1442 2.00000 40 -10.1067 2.00000 41 -9.9473 2.00000 42 -9.8670 2.00000 43 -9.8504 2.00000 44 -9.8011 2.00000 45 -9.7161 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98 -0.1821 -0.00000 99 -0.1431 -0.00000 100 0.0081 -0.00000 101 0.0842 -0.00000 102 0.1770 -0.00000 103 0.2169 -0.00000 104 0.2695 -0.00000 105 0.3401 -0.00000 106 0.3717 -0.00000 107 0.4611 -0.00000 108 0.4754 -0.00000 109 0.5028 -0.00000 110 0.5472 -0.00000 111 0.5726 -0.00000 112 0.6544 0.00000 113 0.6881 0.00000 114 0.7054 0.00000 115 0.7410 0.00000 116 0.7698 0.00000 117 0.8011 0.00000 118 0.8128 0.00000 119 0.8381 0.00000 120 0.8578 0.00000 121 0.8957 0.00000 122 0.9077 0.00000 123 0.9575 0.00000 124 0.9979 0.00000 125 1.0209 0.00000 126 1.0447 0.00000 127 1.0765 0.00000 128 1.0825 0.00000 129 1.1496 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 10.171 13.525 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.525 17.983 0.002 0.004 -0.001 -0.005 -0.013 0.004 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-------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4534.70439 4662.43116 6020.62202 566.24489 -543.99558 1125.41463 Hartree 6516.55916 6794.27101 8267.25080 539.69597 -465.53688 1103.68705 E(xc) -722.32497 -723.12404 -723.09914 0.03245 -0.36088 -0.25907 Local -13032.70650-13449.34412-16263.57362 -1111.21095 987.77838 -2231.64375 n-local -64.71328 -60.36442 -58.55693 -2.56430 2.12168 -1.15616 augment 10.73502 10.39969 9.46000 0.00434 1.38398 -0.07781 Kinetic 2738.40439 2737.36893 2719.11338 11.19618 16.35301 7.47212 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.5790499 -15.5990421 -16.0207470 3.3985837 -2.2562770 3.4370189 in kB -1.1712005 -2.7769368 -2.8520086 0.6050149 -0.4016618 0.6118571 external PRESSURE = -2.2667153 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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0.048421 0.057930 0.049397 5.32677 10.67754 3.89820 -0.021369 -0.035063 0.032435 11.01071 10.72510 5.60021 -1.064470 -0.016895 -0.346473 13.40547 9.32575 5.20076 0.571530 1.954186 1.365510 11.47637 8.38397 7.48981 -0.394343 -0.940735 0.150876 18.25181 11.60574 6.54567 -0.280917 0.002528 0.985647 19.10899 14.58112 6.38596 0.331579 0.262020 0.143972 18.84934 8.47390 6.31750 0.090275 -0.604414 -0.474629 16.85882 6.45836 5.26048 -0.333549 -0.141112 -0.399910 16.72113 7.35723 8.19879 -0.031092 -0.065841 -0.396553 8.71220 10.38911 2.99975 -0.075507 -0.033494 0.046249 9.44208 10.23307 5.58758 -0.232539 -0.021129 0.169984 6.06627 11.21686 2.49566 -0.133148 0.074135 -0.146894 4.26556 11.88627 4.32300 -0.218459 0.054732 0.035369 17.69520 11.78063 5.02841 -0.286143 -0.029328 -0.847396 18.72374 10.04809 6.72309 0.317943 -0.177319 0.034120 18.92264 14.34313 4.73934 0.108054 -0.137325 0.075058 20.49279 15.52666 6.58492 -0.486242 -0.196358 -0.156389 11.95658 9.36805 6.14817 -0.134440 -0.015387 -0.350676 10.63120 9.14225 8.79744 0.090150 0.230360 -0.111198 13.43009 11.16223 4.81025 1.866213 -0.097378 2.111506 17.44477 7.43986 6.56819 0.306118 0.683340 0.896241 17.80995 7.73522 9.47765 -0.776482 -0.387318 -0.479051 17.88348 5.19828 4.67535 0.310347 -0.169086 -0.024860 6.38180 9.93361 5.99080 -0.028718 0.014856 -0.032625 6.97723 11.51728 5.46846 -0.031043 -0.082912 -0.049980 7.96086 10.82808 2.54773 0.022578 -0.014814 0.004838 8.12931 7.42969 5.37312 -0.009975 -0.005682 0.042806 9.23866 7.51092 3.98792 0.019391 0.009607 -0.012686 7.48648 7.55877 3.71566 -0.045322 -0.070811 -0.051889 3.58960 9.21029 2.88275 -0.037109 -0.020916 -0.039364 3.91721 8.73660 4.56561 -0.005229 0.002574 0.005050 5.04809 8.27602 3.28105 0.013578 0.013110 -0.011916 5.49824 11.65835 1.84004 0.096607 -0.057788 0.085130 3.41377 11.62314 4.70733 0.068106 0.036005 -0.034989 11.45693 11.12797 4.23555 -0.832131 -0.105757 0.167390 11.07846 11.91150 6.54421 0.087172 -0.255637 -0.060864 14.45232 8.77160 6.17905 -0.186571 0.262236 -0.535009 13.61579 8.60069 3.93158 -0.345021 -0.103491 -0.307296 10.51728 7.32867 6.95357 0.268776 0.272032 0.272659 12.69515 7.72093 8.08118 -0.151314 0.192167 -0.182164 9.69445 9.50177 8.63140 -0.135416 -0.071931 -0.089308 11.10319 9.77424 9.44281 0.151946 -0.091204 -0.038746 14.51313 11.30339 4.74935 -1.879221 0.698947 0.506070 12.90282 11.78673 5.70481 2.741315 -1.909316 -2.744590 19.16579 12.88494 8.14467 0.578394 0.162566 0.245906 20.57982 12.66744 6.98974 -0.500273 0.043610 0.053657 18.05457 12.48446 4.45970 0.052748 0.160893 0.128926 16.91468 11.86956 8.80679 -0.017266 -0.295508 -0.611368 16.59896 10.58496 7.46362 -0.982644 0.774670 0.855764 16.05209 12.33787 7.25802 -0.489038 -0.097760 0.212307 17.56344 16.55073 6.62269 0.121766 -0.205807 0.021543 17.64810 15.66423 8.15928 0.029272 -0.044741 -0.046998 16.62602 15.06551 6.83571 0.227899 -0.096609 -0.007982 19.10608 15.07968 4.13825 0.010736 0.113588 0.000924 20.46625 16.14890 7.32634 0.043610 0.116899 0.045679 19.14823 8.35380 4.83705 -0.014750 0.006226 0.298139 20.01308 8.02438 7.13189 -0.010250 -0.178300 -0.032321 15.59624 5.80493 5.74706 0.157028 0.112850 -0.008000 16.60377 7.31719 4.05970 0.014314 -0.059183 0.105319 15.62252 8.35750 8.36894 0.062088 -0.055604 -0.097303 16.18508 5.96658 8.35010 0.095639 0.096968 0.029708 17.94680 8.69635 9.71066 0.182578 0.757267 0.298487 18.60253 7.16859 9.69523 0.685707 -0.400455 0.187297 18.62916 5.41922 4.01161 -0.164558 -0.004750 0.114589 18.17570 4.42672 5.27934 -0.103781 0.142353 -0.088960 ----------------------------------------------------------------------------------- total drift: -0.001803 0.028691 -0.002728 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -380.7786525518 eV energy without entropy= -380.7903055886 energy(sigma->0) = -380.78253690 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.498 0.013 2.184 2 0.672 1.506 0.017 2.196 3 0.672 1.505 0.017 2.194 4 0.672 1.487 0.013 2.172 5 0.667 1.494 0.017 2.177 6 0.669 1.486 0.017 2.173 7 0.669 0.965 0.335 1.969 8 0.674 0.966 0.322 1.962 9 0.683 0.969 0.277 1.929 10 0.683 0.940 0.204 1.828 11 0.676 0.973 0.236 1.884 12 0.670 0.983 0.361 2.014 13 0.669 0.930 0.299 1.898 14 0.671 0.955 0.273 1.899 15 0.678 0.981 0.241 1.900 16 0.679 0.970 0.228 1.877 17 1.244 2.948 0.010 4.202 18 1.238 2.974 0.005 4.217 19 1.242 2.951 0.010 4.203 20 1.245 2.944 0.010 4.200 21 1.240 2.970 0.010 4.220 22 1.234 2.990 0.005 4.229 23 1.241 2.953 0.010 4.205 24 1.247 2.934 0.011 4.191 25 0.974 2.213 0.006 3.193 26 0.967 2.226 0.014 3.206 27 1.000 2.035 0.012 3.047 28 0.974 2.181 0.006 3.162 29 0.963 2.259 0.015 3.236 30 0.965 2.227 0.014 3.206 31 0.159 0.002 0.000 0.161 32 0.158 0.002 0.000 0.160 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.163 0.002 0.000 0.165 37 0.162 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.153 0.006 0.000 0.159 41 0.155 0.006 0.000 0.161 42 0.150 0.001 0.000 0.151 43 0.150 0.001 0.000 0.150 44 0.147 0.001 0.000 0.148 45 0.152 0.001 0.000 0.152 46 0.149 0.001 0.000 0.150 47 0.149 0.001 0.000 0.150 48 0.161 0.004 0.000 0.166 49 0.161 0.004 0.000 0.165 50 0.145 0.003 0.000 0.148 51 0.126 0.002 0.000 0.128 52 0.160 0.002 0.000 0.162 53 0.156 0.002 0.000 0.158 54 0.150 0.006 0.000 0.156 55 0.158 0.002 0.000 0.160 56 0.156 0.002 0.000 0.158 57 0.163 0.002 0.000 0.165 58 0.160 0.002 0.000 0.162 59 0.161 0.002 0.000 0.163 60 0.160 0.002 0.000 0.162 61 0.154 0.006 0.000 0.161 62 0.156 0.006 0.000 0.162 63 0.150 0.001 0.000 0.150 64 0.153 0.001 0.000 0.153 65 0.150 0.001 0.000 0.151 66 0.151 0.001 0.000 0.151 67 0.151 0.001 0.000 0.152 68 0.151 0.001 0.000 0.151 69 0.166 0.004 0.000 0.170 70 0.166 0.004 0.000 0.171 71 0.160 0.004 0.000 0.164 72 0.160 0.004 0.000 0.164 -------------------------------------------------- tot 33.07 55.52 3.01 91.60 total amount of memory used by VASP MPI-rank0 563050. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8018. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 677.912 User time (sec): 612.907 System time (sec): 65.005 Elapsed time (sec): 679.172 Maximum memory used (kb): 1292316. Average memory used (kb): N/A Minor page faults: 377605 Major page faults: 0 Voluntary context switches: 11869