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 2024.09.29 08:23:02 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 0.211 0.528 0.318- 31 1.10 32 1.11 8 1.86 7 1.89 2 0.263 0.397 0.270- 35 1.10 34 1.10 36 1.10 7 1.87 3 0.132 0.456 0.220- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.651 0.639 0.494- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.556 0.581 0.501- 57 1.10 56 1.10 55 1.10 12 1.86 6 0.600 0.775 0.493- 60 1.10 59 1.10 58 1.10 13 1.88 7 0.265 0.490 0.277- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.164 0.536 0.238- 20 1.67 19 1.67 1 1.86 3 1.87 9 0.356 0.540 0.353- 42 1.49 43 1.49 18 1.65 25 1.74 10 0.444 0.475 0.350- 45 1.49 44 1.50 27 1.73 25 1.75 11 0.370 0.423 0.478- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.611 0.575 0.448- 22 1.65 21 1.65 5 1.86 4 1.88 13 0.647 0.725 0.448- 24 1.67 23 1.67 4 1.86 6 1.88 14 0.641 0.422 0.443- 64 1.49 63 1.49 22 1.64 28 1.74 15 0.575 0.321 0.372- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.570 0.366 0.567- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.277 0.522 0.178- 33 0.98 7 1.65 18 0.304 0.512 0.348- 9 1.65 7 1.65 19 0.188 0.562 0.144- 40 0.97 8 1.67 20 0.129 0.597 0.266- 41 0.97 8 1.67 21 0.606 0.583 0.339- 54 0.98 12 1.65 22 0.631 0.500 0.471- 14 1.64 12 1.65 23 0.644 0.714 0.338- 61 0.97 13 1.67 24 0.695 0.768 0.464- 62 0.96 13 1.67 25 0.390 0.477 0.394- 9 1.74 10 1.75 11 1.76 26 0.341 0.460 0.563- 48 1.02 49 1.02 11 1.73 27 0.463 0.557 0.352- 50 1.01 51 1.02 10 1.73 28 0.595 0.370 0.461- 14 1.74 16 1.76 15 1.76 29 0.606 0.385 0.654- 70 1.02 69 1.02 16 1.72 30 0.610 0.258 0.334- 71 1.01 72 1.02 15 1.73 31 0.199 0.499 0.377- 1 1.10 32 0.219 0.579 0.342- 1 1.11 33 0.252 0.544 0.148- 17 0.98 34 0.257 0.374 0.336- 2 1.10 35 0.294 0.378 0.244- 2 1.10 36 0.236 0.380 0.225- 2 1.10 37 0.106 0.463 0.170- 3 1.10 38 0.117 0.439 0.282- 3 1.10 39 0.155 0.416 0.197- 3 1.10 40 0.170 0.585 0.100- 19 0.97 41 0.100 0.584 0.291- 20 0.97 42 0.372 0.560 0.264- 9 1.49 43 0.355 0.599 0.415- 9 1.49 44 0.469 0.425 0.405- 10 1.50 45 0.446 0.455 0.255- 10 1.49 46 0.339 0.373 0.437- 11 1.49 47 0.410 0.388 0.517- 11 1.49 48 0.309 0.477 0.552- 26 1.02 49 0.357 0.491 0.607- 26 1.02 50 0.489 0.568 0.312- 27 1.01 51 0.467 0.579 0.413- 27 1.02 52 0.646 0.640 0.567- 4 1.10 53 0.685 0.621 0.482- 4 1.10 54 0.619 0.624 0.315- 21 0.98 55 0.556 0.573 0.574- 5 1.10 56 0.536 0.541 0.470- 5 1.10 57 0.540 0.629 0.487- 5 1.10 58 0.599 0.826 0.464- 6 1.10 59 0.602 0.781 0.566- 6 1.10 60 0.567 0.752 0.478- 6 1.10 61 0.651 0.751 0.300- 23 0.97 62 0.695 0.802 0.509- 24 0.96 63 0.652 0.417 0.346- 14 1.49 64 0.680 0.401 0.498- 14 1.49 65 0.534 0.289 0.405- 15 1.49 66 0.567 0.363 0.292- 15 1.49 67 0.533 0.415 0.574- 16 1.49 68 0.554 0.296 0.579- 16 1.49 69 0.612 0.434 0.669- 29 1.02 70 0.633 0.356 0.667- 29 1.02 71 0.635 0.269 0.290- 30 1.01 72 0.620 0.219 0.375- 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) 0.210752210 0.527715690 0.318375820 0.262549170 0.397052010 0.270498570 0.132461800 0.456476730 0.220204130 0.651131800 0.639010490 0.493775480 0.555742400 0.580792820 0.501131500 0.599611140 0.775391330 0.493159210 0.264541270 0.490311250 0.276750660 0.164079370 0.536150400 0.237842130 0.355843860 0.540157130 0.353262400 0.443931150 0.474692220 0.350267250 0.370311630 0.422644270 0.477614750 0.611487540 0.575057090 0.448056740 0.647435690 0.725153380 0.448397490 0.640677340 0.421713390 0.442712260 0.575467800 0.320643560 0.371723310 0.570398550 0.365947280 0.566934770 0.276833180 0.521915940 0.177879660 0.304271120 0.511566970 0.347634740 0.188341250 0.562208040 0.143580860 0.128755670 0.596896000 0.265819210 0.606155430 0.583454310 0.339035250 0.631147170 0.499919480 0.470615960 0.643750380 0.713864780 0.338048070 0.694898030 0.767516520 0.464202330 0.390114830 0.476783240 0.394380950 0.340978930 0.460290110 0.563227530 0.462929690 0.556589670 0.351684610 0.594962690 0.369908600 0.460713790 0.605519480 0.384844170 0.653922090 0.610306150 0.257870250 0.334044690 0.199125310 0.499291960 0.377048460 0.218782150 0.578536080 0.342408380 0.251616200 0.543742120 0.147986310 0.257233540 0.373894600 0.336153980 0.294220800 0.378008530 0.243668750 0.235775130 0.380408640 0.225470120 0.105961060 0.462974410 0.170173130 0.116801300 0.439078660 0.282467060 0.154620070 0.416342750 0.196702100 0.169675150 0.585466310 0.100387950 0.100219200 0.584011690 0.291467110 0.372328360 0.560216750 0.263693100 0.354815130 0.598883560 0.414702500 0.469135040 0.424713220 0.404622700 0.446221480 0.454575660 0.254631320 0.338852380 0.373186260 0.437344750 0.409971660 0.388463530 0.516545820 0.309478580 0.476794910 0.551786980 0.356918670 0.491190590 0.606990520 0.489102610 0.567877990 0.311949660 0.466565630 0.578566420 0.412578360 0.646163820 0.639978240 0.566604470 0.685381860 0.621022610 0.481537480 0.619399710 0.624150080 0.314880210 0.555788820 0.573028800 0.574055740 0.535920520 0.540616900 0.470432190 0.539777760 0.628910440 0.486908810 0.598835930 0.825986550 0.463941560 0.601759930 0.781076640 0.566149740 0.567395980 0.751516890 0.478394540 0.651021280 0.751374240 0.299943500 0.695131650 0.801749200 0.509487010 0.651989180 0.416807760 0.345956820 0.679795140 0.401144640 0.497706590 0.533672520 0.288660710 0.404595310 0.567229450 0.363431350 0.292072370 0.532980370 0.414851500 0.574020510 0.553501090 0.296335150 0.578518840 0.612066800 0.433869370 0.668520620 0.632726770 0.355976450 0.667301120 0.634755720 0.268565090 0.289728720 0.619577350 0.219488510 0.374776740 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) 0.21075221 0.52771569 0.31837582 0.26254917 0.39705201 0.27049857 0.13246180 0.45647673 0.22020413 0.65113180 0.63901049 0.49377548 0.55574240 0.58079282 0.50113150 0.59961114 0.77539133 0.49315921 0.26454127 0.49031125 0.27675066 0.16407937 0.53615040 0.23784213 0.35584386 0.54015713 0.35326240 0.44393115 0.47469222 0.35026725 0.37031163 0.42264427 0.47761475 0.61148754 0.57505709 0.44805674 0.64743569 0.72515338 0.44839749 0.64067734 0.42171339 0.44271226 0.57546780 0.32064356 0.37172331 0.57039855 0.36594728 0.56693477 0.27683318 0.52191594 0.17787966 0.30427112 0.51156697 0.34763474 0.18834125 0.56220804 0.14358086 0.12875567 0.59689600 0.26581921 0.60615543 0.58345431 0.33903525 0.63114717 0.49991948 0.47061596 0.64375038 0.71386478 0.33804807 0.69489803 0.76751652 0.46420233 0.39011483 0.47678324 0.39438095 0.34097893 0.46029011 0.56322753 0.46292969 0.55658967 0.35168461 0.59496269 0.36990860 0.46071379 0.60551948 0.38484417 0.65392209 0.61030615 0.25787025 0.33404469 0.19912531 0.49929196 0.37704846 0.21878215 0.57853608 0.34240838 0.25161620 0.54374212 0.14798631 0.25723354 0.37389460 0.33615398 0.29422080 0.37800853 0.24366875 0.23577513 0.38040864 0.22547012 0.10596106 0.46297441 0.17017313 0.11680130 0.43907866 0.28246706 0.15462007 0.41634275 0.19670210 0.16967515 0.58546631 0.10038795 0.10021920 0.58401169 0.29146711 0.37232836 0.56021675 0.26369310 0.35481513 0.59888356 0.41470250 0.46913504 0.42471322 0.40462270 0.44622148 0.45457566 0.25463132 0.33885238 0.37318626 0.43734475 0.40997166 0.38846353 0.51654582 0.30947858 0.47679491 0.55178698 0.35691867 0.49119059 0.60699052 0.48910261 0.56787799 0.31194966 0.46656563 0.57856642 0.41257836 0.64616382 0.63997824 0.56660447 0.68538186 0.62102261 0.48153748 0.61939971 0.62415008 0.31488021 0.55578882 0.57302880 0.57405574 0.53592052 0.54061690 0.47043219 0.53977776 0.62891044 0.48690881 0.59883593 0.82598655 0.46394156 0.60175993 0.78107664 0.56614974 0.56739598 0.75151689 0.47839454 0.65102128 0.75137424 0.29994350 0.69513165 0.80174920 0.50948701 0.65198918 0.41680776 0.34595682 0.67979514 0.40114464 0.49770659 0.53367252 0.28866071 0.40459531 0.56722945 0.36343135 0.29207237 0.53298037 0.41485150 0.57402051 0.55350109 0.29633515 0.57851884 0.61206680 0.43386937 0.66852062 0.63272677 0.35597645 0.66730112 0.63475572 0.26856509 0.28972872 0.61957735 0.21948851 0.37477674 position of ions in cartesian coordinates (Angst): 6.32256630 10.55431380 4.77563730 7.87647510 7.94104020 4.05747855 3.97385400 9.12953460 3.30306195 19.53395400 12.78020980 7.40663220 16.67227200 11.61585640 7.51697250 17.98833420 15.50782660 7.39738815 7.93623810 9.80622500 4.15125990 4.92238110 10.72300800 3.56763195 10.67531580 10.80314260 5.29893600 13.31793450 9.49384440 5.25400875 11.10934890 8.45288540 7.16422125 18.34462620 11.50114180 6.72085110 19.42307070 14.50306760 6.72596235 19.22032020 8.43426780 6.64068390 17.26403400 6.41287120 5.57584965 17.11195650 7.31894560 8.50402155 8.30499540 10.43831880 2.66819490 9.12813360 10.23133940 5.21452110 5.65023750 11.24416080 2.15371290 3.86267010 11.93792000 3.98728815 18.18466290 11.66908620 5.08552875 18.93441510 9.99838960 7.05923940 19.31251140 14.27729560 5.07072105 20.84694090 15.35033040 6.96303495 11.70344490 9.53566480 5.91571425 10.22936790 9.20580220 8.44841295 13.88789070 11.13179340 5.27526915 17.84888070 7.39817200 6.91070685 18.16558440 7.69688340 9.80883135 18.30918450 5.15740500 5.01067035 5.97375930 9.98583920 5.65572690 6.56346450 11.57072160 5.13612570 7.54848600 10.87484240 2.21979465 7.71700620 7.47789200 5.04230970 8.82662400 7.56017060 3.65503125 7.07325390 7.60817280 3.38205180 3.17883180 9.25948820 2.55259695 3.50403900 8.78157320 4.23700590 4.63860210 8.32685500 2.95053150 5.09025450 11.70932620 1.50581925 3.00657600 11.68023380 4.37200665 11.16985080 11.20433500 3.95539650 10.64445390 11.97767120 6.22053750 14.07405120 8.49426440 6.06934050 13.38664440 9.09151320 3.81946980 10.16557140 7.46372520 6.56017125 12.29914980 7.76927060 7.74818730 9.28435740 9.53589820 8.27680470 10.70756010 9.82381180 9.10485780 14.67307830 11.35755980 4.67924490 13.99696890 11.57132840 6.18867540 19.38491460 12.79956480 8.49906705 20.56145580 12.42045220 7.22306220 18.58199130 12.48300160 4.72320315 16.67366460 11.46057600 8.61083610 16.07761560 10.81233800 7.05648285 16.19333280 12.57820880 7.30363215 17.96507790 16.51973100 6.95912340 18.05279790 15.62153280 8.49224610 17.02187940 15.03033780 7.17591810 19.53063840 15.02748480 4.49915250 20.85394950 16.03498400 7.64230515 19.55967540 8.33615520 5.18935230 20.39385420 8.02289280 7.46559885 16.01017560 5.77321420 6.06892965 17.01688350 7.26862700 4.38108555 15.98941110 8.29703000 8.61030765 16.60503270 5.92670300 8.67778260 18.36200400 8.67738740 10.02780930 18.98180310 7.11952900 10.00951680 19.04267160 5.37130180 4.34593080 18.58732050 4.38977020 5.62165110 -------------------------------------------------------------------------------------------------------- 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 563037. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8005. 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 2403 Maximum index for augmentation-charges 1421 (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) : 0.1448736E+04 (-0.4420443E+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 = 14388.39099824 -Hartree energ DENC = -19906.27290924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.89778963 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01131505 eigenvalues EBANDS = -1103.14065407 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.73649179 eV energy without entropy = 1448.72517674 energy(sigma->0) = 1448.73272011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224805E+04 (-0.1148755E+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 = 14388.39099824 -Hartree energ DENC = -19906.27290924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.89778963 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05798693 eigenvalues EBANDS = -2327.99219927 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 223.93161847 eV energy without entropy = 223.87363154 energy(sigma->0) = 223.91228949 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5868568E+03 (-0.5837830E+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 = 14388.39099824 -Hartree energ DENC = -19906.27290924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.89778963 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02985844 eigenvalues EBANDS = -2914.82087698 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.92518773 eV energy without entropy = -362.95504617 energy(sigma->0) = -362.93514054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7040762E+02 (-0.7016753E+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 = 14388.39099824 -Hartree energ DENC = -19906.27290924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.89778963 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03837941 eigenvalues EBANDS = -2985.23701537 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.33280515 eV energy without entropy = -433.37118456 energy(sigma->0) = -433.34559829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1593714E+01 (-0.1591071E+01) number of electron 184.0000057 magnetization augmentation part 8.2814243 magnetization Broyden mixing: rms(total) = 0.42609E+01 rms(broyden)= 0.42584E+01 rms(prec ) = 0.44208E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14388.39099824 -Hartree energ DENC = -19906.27290924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.89778963 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03880250 eigenvalues EBANDS = -2986.83115249 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.92651918 eV energy without entropy = -434.96532168 energy(sigma->0) = -434.93945335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4590387E+02 (-0.1479108E+02) number of electron 184.0000047 magnetization augmentation part 6.3870114 magnetization Broyden mixing: rms(total) = 0.20809E+01 rms(broyden)= 0.20801E+01 rms(prec ) = 0.21192E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1507 1.1507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14388.39099824 -Hartree energ DENC = -20334.72341242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.19123978 PAW double counting = 10125.43600230 -9979.94382036 entropy T*S EENTRO = 0.04478185 eigenvalues EBANDS = -2532.66014595 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.02265096 eV energy without entropy = -389.06743281 energy(sigma->0) = -389.03757824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3459457E+01 (-0.1331482E+01) number of electron 184.0000046 magnetization augmentation part 6.0963724 magnetization Broyden mixing: rms(total) = 0.10383E+01 rms(broyden)= 0.10380E+01 rms(prec ) = 0.10633E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2877 1.2877 1.2877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14388.39099824 -Hartree energ DENC = -20477.33678439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.38693007 PAW double counting = 15022.64602366 -14877.87368351 entropy T*S EENTRO = 0.02158541 eigenvalues EBANDS = -2394.03996901 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.56319393 eV energy without entropy = -385.58477934 energy(sigma->0) = -385.57038906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1483534E+01 (-0.1807609E+00) number of electron 184.0000045 magnetization augmentation part 6.1895237 magnetization Broyden mixing: rms(total) = 0.42981E+00 rms(broyden)= 0.42975E+00 rms(prec ) = 0.44924E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4668 2.2613 1.0695 1.0695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14388.39099824 -Hartree energ DENC = -20550.74765343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.37675154 PAW double counting = 17242.25311886 -17097.69177613 entropy T*S EENTRO = 0.05187803 eigenvalues EBANDS = -2322.95468279 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.07966009 eV energy without entropy = -384.13153812 energy(sigma->0) = -384.09695277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5283253E+00 (-0.1265201E+00) number of electron 184.0000045 magnetization augmentation part 6.1655712 magnetization Broyden mixing: rms(total) = 0.10692E+00 rms(broyden)= 0.10677E+00 rms(prec ) = 0.12712E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3227 2.3299 1.0614 1.0614 0.8382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14388.39099824 -Hartree energ DENC = -20633.45273661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.48716246 PAW double counting = 18906.18524162 -18761.92052305 entropy T*S EENTRO = 0.03014446 eigenvalues EBANDS = -2243.51332754 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.55133484 eV energy without entropy = -383.58147930 energy(sigma->0) = -383.56138299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6636005E-01 (-0.1485123E-01) number of electron 184.0000045 magnetization augmentation part 6.1555033 magnetization Broyden mixing: rms(total) = 0.93600E-01 rms(broyden)= 0.93520E-01 rms(prec ) = 0.11003E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1806 2.3035 1.1443 0.8925 0.7814 0.7814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14388.39099824 -Hartree energ DENC = -20653.38955830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.08278790 PAW double counting = 19019.11000656 -18874.82927819 entropy T*S EENTRO = 0.03938233 eigenvalues EBANDS = -2224.13101893 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48497479 eV energy without entropy = -383.52435712 energy(sigma->0) = -383.49810223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2369146E-01 (-0.1342213E-01) number of electron 184.0000045 magnetization augmentation part 6.1507923 magnetization Broyden mixing: rms(total) = 0.88693E-01 rms(broyden)= 0.88529E-01 rms(prec ) = 0.10607E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1802 2.2466 1.3605 1.1046 1.1046 0.9153 0.3497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14388.39099824 -Hartree energ DENC = -20661.37495400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.20625322 PAW double counting = 19007.32536766 -18863.01033417 entropy T*S EENTRO = 0.05256118 eigenvalues EBANDS = -2216.29288105 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46128333 eV energy without entropy = -383.51384451 energy(sigma->0) = -383.47880372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.8432270E-02 (-0.1958686E-01) number of electron 184.0000044 magnetization augmentation part 6.1506644 magnetization Broyden mixing: rms(total) = 0.10854E+00 rms(broyden)= 0.10824E+00 rms(prec ) = 0.12313E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1246 2.0310 2.0310 1.0726 1.0726 0.6684 0.6684 0.3278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14388.39099824 -Hartree energ DENC = -20675.04896829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.42247951 PAW double counting = 18993.87305574 -18849.50405846 entropy T*S EENTRO = 0.04795464 eigenvalues EBANDS = -2202.87601804 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45285106 eV energy without entropy = -383.50080569 energy(sigma->0) = -383.46883594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.3466114E-01 (-0.1166865E-01) number of electron 184.0000045 magnetization augmentation part 6.1516787 magnetization Broyden mixing: rms(total) = 0.37848E-01 rms(broyden)= 0.37600E-01 rms(prec ) = 0.51654E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1440 2.2928 2.2928 1.0849 1.0849 0.7204 0.7204 0.6389 0.3170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14388.39099824 -Hartree energ DENC = -20685.34261562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.59482239 PAW double counting = 18983.47748957 -18839.08127346 entropy T*S EENTRO = 0.05217486 eigenvalues EBANDS = -2192.75149150 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41818992 eV energy without entropy = -383.47036479 energy(sigma->0) = -383.43558154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.8478128E-02 (-0.2180898E-02) number of electron 184.0000045 magnetization augmentation part 6.1477139 magnetization Broyden mixing: rms(total) = 0.24671E-01 rms(broyden)= 0.24642E-01 rms(prec ) = 0.36134E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1846 2.5840 2.5840 1.1262 1.1262 0.9511 0.7497 0.7497 0.4709 0.3196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14388.39099824 -Hartree energ DENC = -20699.35302506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.83848805 PAW double counting = 18980.75748237 -18836.33688371 entropy T*S EENTRO = 0.04967267 eigenvalues EBANDS = -2178.99814995 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40971179 eV energy without entropy = -383.45938447 energy(sigma->0) = -383.42626935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8925628E-03 (-0.3181259E-02) number of electron 184.0000045 magnetization augmentation part 6.1453512 magnetization Broyden mixing: rms(total) = 0.49142E-01 rms(broyden)= 0.49043E-01 rms(prec ) = 0.57333E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1810 2.7154 2.7154 1.1444 1.1444 0.9752 0.8829 0.8829 0.5134 0.5134 0.3229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14388.39099824 -Hartree energ DENC = -20712.25787770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.02216923 PAW double counting = 18967.91213520 -18823.46733418 entropy T*S EENTRO = 0.05124991 eigenvalues EBANDS = -2166.30365065 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41060436 eV energy without entropy = -383.46185427 energy(sigma->0) = -383.42768766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2462629E-02 (-0.4038969E-02) number of electron 184.0000045 magnetization augmentation part 6.1457206 magnetization Broyden mixing: rms(total) = 0.19263E-01 rms(broyden)= 0.19019E-01 rms(prec ) = 0.25321E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1765 3.2030 2.5137 1.1709 1.1709 1.0494 0.8860 0.8860 0.7317 0.5039 0.5039 0.3221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14388.39099824 -Hartree energ DENC = -20720.33605181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10759368 PAW double counting = 18952.41391545 -18807.96076351 entropy T*S EENTRO = 0.05014575 eigenvalues EBANDS = -2158.32061038 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41306698 eV energy without entropy = -383.46321274 energy(sigma->0) = -383.42978224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.5595205E-02 (-0.3332993E-03) number of electron 184.0000045 magnetization augmentation part 6.1450473 magnetization Broyden mixing: rms(total) = 0.13709E-01 rms(broyden)= 0.13690E-01 rms(prec ) = 0.18688E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2084 3.6528 2.4871 1.2709 1.2709 1.1730 0.8742 0.8742 0.9267 0.7130 0.4679 0.4679 0.3224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14388.39099824 -Hartree energ DENC = -20726.19987109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16413090 PAW double counting = 18944.71243883 -18800.25378869 entropy T*S EENTRO = 0.04952134 eigenvalues EBANDS = -2152.52379731 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41866219 eV energy without entropy = -383.46818353 energy(sigma->0) = -383.43516930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1020603E-01 (-0.3681088E-03) number of electron 184.0000045 magnetization augmentation part 6.1451008 magnetization Broyden mixing: rms(total) = 0.15423E-01 rms(broyden)= 0.15382E-01 rms(prec ) = 0.18518E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2557 4.0715 2.4928 1.9719 1.1354 1.1354 1.0843 0.9290 0.9290 0.6716 0.6716 0.3223 0.4550 0.4550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14388.39099824 -Hartree energ DENC = -20734.05965966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21957217 PAW double counting = 18932.61919533 -18788.15585689 entropy T*S EENTRO = 0.05106426 eigenvalues EBANDS = -2144.73588727 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42886822 eV energy without entropy = -383.47993249 energy(sigma->0) = -383.44588964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8890580E-02 (-0.2366211E-03) number of electron 184.0000045 magnetization augmentation part 6.1443898 magnetization Broyden mixing: rms(total) = 0.58532E-02 rms(broyden)= 0.58068E-02 rms(prec ) = 0.78921E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3336 5.0592 2.4618 2.4618 1.0492 1.0492 1.0517 1.0517 0.8775 0.8775 0.8511 0.6444 0.3223 0.4566 0.4566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14388.39099824 -Hartree energ DENC = -20738.98405084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24161049 PAW double counting = 18928.41348680 -18783.94997407 entropy T*S EENTRO = 0.05016937 eigenvalues EBANDS = -2139.84170438 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43775880 eV energy without entropy = -383.48792817 energy(sigma->0) = -383.45448192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6725212E-02 (-0.8760138E-04) number of electron 184.0000045 magnetization augmentation part 6.1447260 magnetization Broyden mixing: rms(total) = 0.37857E-02 rms(broyden)= 0.37825E-02 rms(prec ) = 0.50892E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3972 5.9118 2.7511 2.4385 1.1302 1.1302 1.1358 1.0972 1.0972 0.8460 0.8460 0.6679 0.6679 0.3223 0.4577 0.4577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14388.39099824 -Hartree energ DENC = -20742.21471002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25194908 PAW double counting = 18927.33095759 -18782.86566121 entropy T*S EENTRO = 0.05014983 eigenvalues EBANDS = -2136.62987312 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44448401 eV energy without entropy = -383.49463384 energy(sigma->0) = -383.46120062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6089006E-02 (-0.4231787E-04) number of electron 184.0000045 magnetization augmentation part 6.1445540 magnetization Broyden mixing: rms(total) = 0.57881E-02 rms(broyden)= 0.57787E-02 rms(prec ) = 0.67049E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4067 6.2750 2.7986 2.4584 1.2946 1.2448 1.2448 1.0301 1.0301 0.8770 0.8770 0.7638 0.6891 0.6891 0.3223 0.4559 0.4559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14388.39099824 -Hartree energ DENC = -20743.91369950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25087076 PAW double counting = 18930.17702387 -18785.71158330 entropy T*S EENTRO = 0.05039071 eigenvalues EBANDS = -2134.93627939 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45057302 eV energy without entropy = -383.50096373 energy(sigma->0) = -383.46736992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4108231E-02 (-0.2198750E-04) number of electron 184.0000045 magnetization augmentation part 6.1444368 magnetization Broyden mixing: rms(total) = 0.18739E-02 rms(broyden)= 0.18616E-02 rms(prec ) = 0.25319E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4949 6.8699 3.3485 2.3791 2.0499 1.0473 1.0473 1.1458 1.1458 1.0502 1.0502 0.8386 0.8386 0.6837 0.6837 0.3223 0.4562 0.4562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14388.39099824 -Hartree energ DENC = -20744.48152357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24549909 PAW double counting = 18934.47207600 -18790.00593092 entropy T*S EENTRO = 0.05024984 eigenvalues EBANDS = -2134.36775553 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45468125 eV energy without entropy = -383.50493109 energy(sigma->0) = -383.47143120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.4765273E-02 (-0.3036242E-04) number of electron 184.0000045 magnetization augmentation part 6.1442360 magnetization Broyden mixing: rms(total) = 0.15465E-02 rms(broyden)= 0.15408E-02 rms(prec ) = 0.18648E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5281 7.2814 3.6384 2.3316 2.3316 1.3071 1.3071 1.0237 1.0237 1.0435 1.0435 0.8471 0.8471 0.8756 0.6851 0.6851 0.3223 0.4562 0.4562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14388.39099824 -Hartree energ DENC = -20745.08611144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23812436 PAW double counting = 18939.01493108 -18794.54874482 entropy T*S EENTRO = 0.05024358 eigenvalues EBANDS = -2133.76059311 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45944652 eV energy without entropy = -383.50969010 energy(sigma->0) = -383.47619438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1454985E-02 (-0.5552460E-05) number of electron 184.0000045 magnetization augmentation part 6.1442564 magnetization Broyden mixing: rms(total) = 0.10657E-02 rms(broyden)= 0.10654E-02 rms(prec ) = 0.12942E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5969 7.7906 4.2416 2.4639 2.4639 1.4453 1.4453 1.0578 1.0578 1.0693 1.0693 1.0702 0.8501 0.8501 0.8601 0.6852 0.6852 0.3223 0.4562 0.4562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14388.39099824 -Hartree energ DENC = -20745.22322936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23489956 PAW double counting = 18938.77769381 -18794.31126567 entropy T*S EENTRO = 0.05024109 eigenvalues EBANDS = -2133.62194476 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46090151 eV energy without entropy = -383.51114260 energy(sigma->0) = -383.47764854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1221070E-02 (-0.5860099E-05) number of electron 184.0000045 magnetization augmentation part 6.1442950 magnetization Broyden mixing: rms(total) = 0.48922E-03 rms(broyden)= 0.48585E-03 rms(prec ) = 0.62826E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6158 7.9716 4.6071 2.5476 2.5476 1.4906 1.4906 1.3283 1.0658 1.0658 1.0634 1.0634 0.8491 0.8491 0.8852 0.8852 0.6856 0.6856 0.3223 0.4562 0.4562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14388.39099824 -Hartree energ DENC = -20745.32163154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23216555 PAW double counting = 18938.14842677 -18793.68211199 entropy T*S EENTRO = 0.05023860 eigenvalues EBANDS = -2133.52191379 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46212258 eV energy without entropy = -383.51236118 energy(sigma->0) = -383.47886878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3849160E-03 (-0.9075930E-06) number of electron 184.0000045 magnetization augmentation part 6.1442355 magnetization Broyden mixing: rms(total) = 0.54798E-03 rms(broyden)= 0.54715E-03 rms(prec ) = 0.65039E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6882 8.4447 5.1379 2.9750 2.5858 1.7875 1.7875 1.0957 1.0957 1.1761 1.1761 1.0461 1.0461 0.8529 0.8529 0.9591 0.8300 0.6842 0.6842 0.3223 0.4562 0.4562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14388.39099824 -Hartree energ DENC = -20745.38273533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23298449 PAW double counting = 18937.97827651 -18793.51209127 entropy T*S EENTRO = 0.05021853 eigenvalues EBANDS = -2133.46186426 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46250750 eV energy without entropy = -383.51272602 energy(sigma->0) = -383.47924700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3241727E-03 (-0.1771988E-05) number of electron 184.0000045 magnetization augmentation part 6.1442342 magnetization Broyden mixing: rms(total) = 0.38702E-03 rms(broyden)= 0.38679E-03 rms(prec ) = 0.44612E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6826 8.4456 5.5008 3.0631 2.4155 2.1735 1.1148 1.1148 1.2575 1.2575 1.2062 1.2062 1.0687 1.0687 0.8506 0.8506 0.9182 0.9011 0.6844 0.6844 0.3223 0.4562 0.4562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14388.39099824 -Hartree energ DENC = -20745.41614156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23273270 PAW double counting = 18937.14525553 -18792.67901859 entropy T*S EENTRO = 0.05024115 eigenvalues EBANDS = -2133.42860474 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46283167 eV energy without entropy = -383.51307282 energy(sigma->0) = -383.47957872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.6654410E-04 (-0.2807041E-06) number of electron 184.0000045 magnetization augmentation part 6.1442620 magnetization Broyden mixing: rms(total) = 0.31879E-03 rms(broyden)= 0.31645E-03 rms(prec ) = 0.36759E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7310 8.5334 5.7861 3.2744 2.5771 2.2385 2.2385 1.3626 1.1220 1.1220 1.1483 1.1483 1.1179 1.1179 0.8516 0.8516 0.9480 0.8858 0.8858 0.6846 0.6846 0.3223 0.4562 0.4562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14388.39099824 -Hartree energ DENC = -20745.41538840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23253598 PAW double counting = 18937.29920198 -18792.83299227 entropy T*S EENTRO = 0.05025335 eigenvalues EBANDS = -2133.42921267 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46289821 eV energy without entropy = -383.51315156 energy(sigma->0) = -383.47964933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.8340241E-04 (-0.3129030E-06) number of electron 184.0000045 magnetization augmentation part 6.1442677 magnetization Broyden mixing: rms(total) = 0.29721E-03 rms(broyden)= 0.29710E-03 rms(prec ) = 0.32930E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7272 8.6535 6.1475 3.6140 2.5548 2.4346 2.0698 1.1356 1.1356 1.2523 1.2523 1.0403 1.0403 1.0904 1.0904 0.8509 0.8509 0.3223 0.4562 0.4562 0.9047 0.9047 0.8268 0.6845 0.6845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14388.39099824 -Hartree energ DENC = -20745.42695294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23234883 PAW double counting = 18937.28293929 -18792.81672573 entropy T*S EENTRO = 0.05024536 eigenvalues EBANDS = -2133.41754025 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46298161 eV energy without entropy = -383.51322697 energy(sigma->0) = -383.47973007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1345226E-04 (-0.7246478E-07) number of electron 184.0000045 magnetization augmentation part 6.1442522 magnetization Broyden mixing: rms(total) = 0.14558E-03 rms(broyden)= 0.14535E-03 rms(prec ) = 0.16344E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7351 8.6832 6.3740 3.8910 2.6588 2.4582 1.6430 1.6430 1.2130 1.2130 1.4135 1.0689 1.0689 1.0573 1.0573 0.8511 0.8511 0.3223 0.4562 0.4562 0.9943 0.9943 0.6845 0.6845 0.8195 0.8195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14388.39099824 -Hartree energ DENC = -20745.43326211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23245626 PAW double counting = 18937.28787066 -18792.82167027 entropy T*S EENTRO = 0.05024612 eigenvalues EBANDS = -2133.41133956 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46299507 eV energy without entropy = -383.51324119 energy(sigma->0) = -383.47974377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1442314E-04 (-0.8323715E-07) number of electron 184.0000045 magnetization augmentation part 6.1442457 magnetization Broyden mixing: rms(total) = 0.75749E-04 rms(broyden)= 0.75193E-04 rms(prec ) = 0.84069E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7592 8.7117 6.7109 4.2600 2.7975 2.4664 2.2026 1.4376 1.3536 1.3536 1.1411 1.1411 1.0652 1.0652 1.0583 1.0583 0.8512 0.8512 0.3223 0.4562 0.4562 0.9359 0.9359 0.8688 0.8688 0.6845 0.6845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14388.39099824 -Hartree energ DENC = -20745.43741052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23247223 PAW double counting = 18937.25484876 -18792.78862429 entropy T*S EENTRO = 0.05024618 eigenvalues EBANDS = -2133.40724568 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46300949 eV energy without entropy = -383.51325567 energy(sigma->0) = -383.47975822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1076808E-04 (-0.3335404E-07) number of electron 184.0000045 magnetization augmentation part 6.1442459 magnetization Broyden mixing: rms(total) = 0.61826E-04 rms(broyden)= 0.61689E-04 rms(prec ) = 0.68780E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7599 8.8078 6.7903 4.4754 2.8554 2.4272 2.2255 1.1236 1.1236 1.4930 1.4930 1.0744 1.0744 1.2731 1.2731 1.0583 1.0583 0.8514 0.8514 0.3223 0.4562 0.4562 0.6845 0.6845 0.9735 0.8734 0.8734 0.8648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14388.39099824 -Hartree energ DENC = -20745.44146224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23248223 PAW double counting = 18937.31559668 -18792.84937892 entropy T*S EENTRO = 0.05024152 eigenvalues EBANDS = -2133.40320336 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46302026 eV energy without entropy = -383.51326177 energy(sigma->0) = -383.47976743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5228454E-05 (-0.1863081E-07) number of electron 184.0000045 magnetization augmentation part 6.1442459 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14388.39099824 -Hartree energ DENC = -20745.44433206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23251323 PAW double counting = 18937.31196327 -18792.84575833 entropy T*S EENTRO = 0.05024245 eigenvalues EBANDS = -2133.40035788 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46302549 eV energy without entropy = -383.51326793 energy(sigma->0) = -383.47977297 -------------------------------------------------------------------------------------------------------- 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 -57.5521 2 -57.4018 3 -57.9448 4 -57.6619 5 -57.5617 6 -58.0474 7 -93.0404 8 -93.4827 9 -93.0221 10 -92.7847 11 -92.7952 12 -93.1714 13 -93.5944 14 -93.1614 15 -92.8578 16 -92.7949 17 -79.3463 18 -79.6830 19 -80.4166 20 -80.2251 21 -79.5889 22 -79.8213 23 -80.5135 24 -80.2502 25 -71.9876 26 -72.2497 27 -72.1974 28 -71.9678 29 -72.1845 30 -72.3575 31 -41.6774 32 -41.5827 33 -43.3787 34 -41.1992 35 -41.1622 36 -41.2559 37 -41.7445 38 -41.7788 39 -41.7130 40 -44.6913 41 -44.6226 42 -39.7167 43 -39.7295 44 -39.7209 45 -39.7925 46 -39.6965 47 -39.8186 48 -42.9535 49 -42.9222 50 -42.9288 51 -42.9006 52 -41.8107 53 -41.7043 54 -43.6797 55 -41.3713 56 -41.3520 57 -41.5161 58 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-5.8757 2.00003 89 -5.4298 2.06405 90 -5.4141 2.05218 91 -5.3727 1.98138 92 -5.3474 1.90235 93 -0.8271 -0.00000 94 -0.7592 -0.00000 95 -0.3861 -0.00000 96 -0.3270 -0.00000 97 -0.2082 -0.00000 98 -0.1030 -0.00000 99 -0.0487 -0.00000 100 -0.0264 -0.00000 101 0.1532 0.00000 102 0.2442 0.00000 103 0.2702 0.00000 104 0.3307 0.00000 105 0.3852 0.00000 106 0.4003 0.00000 107 0.5132 0.00000 108 0.5265 0.00000 109 0.5466 0.00000 110 0.6155 0.00000 111 0.6286 0.00000 112 0.6668 0.00000 113 0.6821 0.00000 114 0.7056 0.00000 115 0.7566 0.00000 116 0.7834 0.00000 117 0.7992 0.00000 118 0.8210 0.00000 119 0.8391 0.00000 120 0.8583 0.00000 121 0.9053 0.00000 122 0.9206 0.00000 123 0.9416 0.00000 124 1.0459 0.00000 125 1.0721 0.00000 126 1.0763 0.00000 127 1.0948 0.00000 128 1.1164 0.00000 129 1.1571 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 10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.534 17.996 0.002 0.004 -0.001 -0.006 -0.014 0.005 0.001 0.002 -4.315 0.001 -0.003 8.443 -0.003 0.005 0.003 0.004 0.001 -4.312 0.001 -0.003 8.438 -0.002 -0.001 -0.001 -0.003 0.001 -4.308 0.005 -0.002 8.431 -0.004 -0.006 8.443 -0.003 0.005 -18.655 0.005 -0.010 -0.010 -0.014 -0.003 8.438 -0.002 0.005 -18.647 0.003 0.003 0.005 0.005 -0.002 8.431 -0.010 0.003 -18.633 total augmentation occupancy for first ion, spin component: 1 7.266 -3.081 0.102 0.199 -0.039 0.015 0.031 -0.006 -3.081 1.334 -0.077 -0.158 0.036 -0.008 -0.017 0.004 0.102 -0.077 1.590 -0.000 -0.005 0.137 -0.003 0.005 0.199 -0.158 -0.000 1.588 0.004 -0.003 0.131 -0.002 -0.039 0.036 -0.005 0.004 1.604 0.005 -0.002 0.125 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.125 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4951.45431 3993.02018 5443.90395 632.28708 -458.60332 1316.60133 Hartree 6936.71288 6123.14597 7685.58701 543.64541 -388.68604 1280.50787 E(xc) -723.83543 -724.13268 -723.96741 0.24127 -0.28721 -0.12640 Local -13878.44028-12105.82024-15097.78947 -1170.19886 826.36946 -2601.58009 n-local -65.57809 -62.59839 -63.83211 -0.52417 -0.12479 -1.52559 augment 10.93455 10.19490 10.00061 -0.29752 1.44665 0.00673 Kinetic 2746.14041 2742.20851 2722.15209 -4.81699 19.50942 6.19506 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.8489181 -11.2189922 -11.1825926 0.3362207 -0.3758307 0.0789143 in kB -1.7533015 -1.9972017 -1.9907218 0.0598539 -0.0669053 0.0140483 external PRESSURE = -1.9137416 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.974E+02 -.314E+02 -.106E+03 -.963E+02 0.301E+02 0.103E+03 -.112E+01 0.136E+01 0.334E+01 -.889E-04 -.518E-05 0.944E-05 0.569E+02 0.183E+03 0.260E+02 -.566E+02 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-.284E+02 -.573E+02 -.548E+02 0.296E+02 0.638E+02 0.564E+02 -.128E+01 -.673E+01 -.159E+01 0.119E-04 -.137E-05 -.428E-04 -.761E+02 0.569E+02 -.450E+02 0.816E+02 -.609E+02 0.465E+02 -.565E+01 0.407E+01 -.149E+01 0.141E-04 -.957E-05 -.574E-04 -.705E+02 0.120E+02 0.653E+02 0.758E+02 -.104E+02 -.703E+02 -.522E+01 -.151E+01 0.487E+01 -.128E-03 -.787E-05 0.148E-03 -.345E+02 0.837E+02 -.323E+02 0.363E+02 -.891E+02 0.364E+02 -.187E+01 0.542E+01 -.422E+01 -.487E-04 0.177E-03 -.881E-04 ----------------------------------------------------------------------------------------------- 0.359E+02 -.563E+02 -.336E+02 -.497E-13 0.270E-12 0.924E-13 -.359E+02 0.563E+02 0.337E+02 0.121E-02 -.207E-02 -.730E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.32257 10.55431 4.77564 0.034785 -0.013405 0.050985 7.87648 7.94104 4.05748 -0.021365 0.040418 -0.002468 3.97385 9.12953 3.30306 -0.020584 0.013631 0.005523 19.53395 12.78021 7.40663 -0.014913 -0.078785 -0.019372 16.67227 11.61586 7.51697 -0.061193 -0.201600 0.151411 17.98833 15.50783 7.39739 0.005223 0.038676 -0.000183 7.93624 9.80622 4.15126 -0.020658 -0.025402 -0.002378 4.92238 10.72301 3.56763 -0.024931 -0.068325 -0.000927 10.67532 10.80314 5.29894 -0.103650 0.059978 -0.047526 13.31793 9.49384 5.25401 -0.057177 0.135239 0.077806 11.10935 8.45289 7.16422 -0.087404 -0.051693 0.008542 18.34463 11.50114 6.72085 0.125532 -0.059445 0.118049 19.42307 14.50307 6.72596 0.199216 0.185614 0.061601 19.22032 8.43427 6.64068 -0.013577 -0.000307 0.064234 17.26403 6.41287 5.57585 -0.008737 0.033539 0.045297 17.11196 7.31895 8.50402 -0.042195 -0.016994 0.073447 8.30500 10.43832 2.66819 -0.040876 0.041878 -0.020615 9.12813 10.23134 5.21452 0.005677 0.007960 0.006235 5.65024 11.24416 2.15371 -0.102323 0.129757 -0.186229 3.86267 11.93792 3.98729 -0.234630 -0.011439 0.088269 18.18466 11.66909 5.08553 -0.074054 -0.171216 -0.032717 18.93442 9.99839 7.05924 0.004047 0.025751 -0.017475 19.31251 14.27730 5.07072 -0.043244 -0.091825 0.053726 20.84694 15.35033 6.96303 -0.138865 -0.215247 -0.198084 11.70344 9.53566 5.91571 0.103923 -0.070627 -0.016354 10.22937 9.20580 8.44841 0.195082 0.020211 0.022844 13.88789 11.13179 5.27527 -0.225941 -0.268579 0.269316 17.84888 7.39817 6.91071 0.083310 0.019350 -0.170793 18.16558 7.69688 9.80883 0.164495 0.224825 0.113680 18.30918 5.15741 5.01067 -0.105053 -0.107260 0.197406 5.97376 9.98584 5.65573 0.007732 0.009633 -0.011716 6.56346 11.57072 5.13613 -0.003599 -0.007481 -0.009739 7.54849 10.87484 2.21979 0.049520 -0.053852 0.038452 7.71701 7.47789 5.04231 -0.001791 0.002341 0.006138 8.82662 7.56017 3.65503 0.016628 -0.018876 -0.004428 7.07325 7.60817 3.38205 0.004404 -0.014025 0.007475 3.17883 9.25949 2.55260 -0.002638 -0.009013 -0.002805 3.50404 8.78157 4.23701 0.002414 0.000107 -0.008598 4.63860 8.32685 2.95053 0.004093 0.001065 -0.002452 5.09025 11.70933 1.50582 0.116325 -0.099367 0.141475 3.00658 11.68023 4.37201 0.181033 0.054839 -0.082764 11.16985 11.20434 3.95540 -0.021082 0.008801 -0.033173 10.64445 11.97767 6.22054 0.000937 -0.022926 -0.003933 14.07405 8.49426 6.06934 0.048074 -0.024721 0.009110 13.38664 9.09151 3.81947 -0.047593 -0.041422 -0.040402 10.16557 7.46373 6.56017 0.033424 0.028819 0.038293 12.29915 7.76927 7.74819 -0.024257 0.028357 -0.006945 9.28436 9.53590 8.27680 -0.093590 0.022394 -0.019409 10.70756 9.82381 9.10486 -0.049221 -0.070879 -0.073322 14.67308 11.35756 4.67924 0.288147 0.174875 -0.211484 13.99697 11.57133 6.18868 0.049729 0.058015 -0.051055 19.38491 12.79956 8.49907 0.085362 0.047426 0.034836 20.56146 12.42045 7.22306 0.006103 0.027704 0.023905 18.58199 12.48300 4.72320 0.065546 0.174887 -0.055785 16.67366 11.46058 8.61084 0.064780 0.002936 -0.181889 16.07762 10.81234 7.05648 -0.190855 0.045192 0.093468 16.19333 12.57821 7.30363 -0.107067 0.099272 -0.033172 17.96508 16.51973 6.95912 0.012098 -0.061073 0.004752 18.05280 15.62153 8.49225 0.013124 -0.016246 -0.032036 17.02188 15.03034 7.17592 0.011162 -0.012274 -0.011319 19.53064 15.02748 4.49915 0.028039 0.089625 -0.062625 20.85395 16.03498 7.64231 -0.002069 0.176116 0.167551 19.55968 8.33616 5.18935 0.010176 -0.019305 -0.023285 20.39385 8.02289 7.46560 -0.015793 -0.032782 -0.023233 16.01018 5.77321 6.06893 0.010669 0.009241 -0.000115 17.01688 7.26863 4.38109 0.008392 0.012905 0.017014 15.98941 8.29703 8.61031 -0.008678 0.003378 -0.012563 16.60503 5.92670 8.67778 0.005862 -0.007672 -0.003270 18.36200 8.67739 10.02781 -0.053086 -0.271697 -0.055763 18.98180 7.11953 10.00952 -0.085348 0.061348 -0.027705 19.04267 5.37130 4.34593 0.137271 0.047266 -0.133680 18.58732 4.38977 5.62165 -0.034298 0.072395 -0.057059 ----------------------------------------------------------------------------------- total drift: 0.042795 -0.041680 0.014124 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4630254862 eV energy without entropy= -383.5132679331 energy(sigma->0) = -383.47977297 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.493 0.013 2.178 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.497 0.013 2.182 5 0.673 1.510 0.017 2.200 6 0.671 1.502 0.017 2.190 7 0.667 0.960 0.334 1.960 8 0.673 0.961 0.320 1.954 9 0.678 0.962 0.267 1.908 10 0.680 0.984 0.236 1.900 11 0.679 0.979 0.233 1.891 12 0.667 0.967 0.340 1.974 13 0.672 0.957 0.316 1.945 14 0.673 0.964 0.274 1.911 15 0.678 0.979 0.234 1.892 16 0.680 0.981 0.238 1.899 17 1.243 2.949 0.010 4.203 18 1.236 2.971 0.005 4.212 19 1.242 2.951 0.010 4.203 20 1.245 2.942 0.010 4.198 21 1.243 2.954 0.010 4.207 22 1.234 2.977 0.005 4.216 23 1.242 2.954 0.010 4.206 24 1.245 2.944 0.011 4.200 25 0.974 2.196 0.006 3.176 26 0.964 2.231 0.014 3.209 27 0.969 2.229 0.015 3.213 28 0.975 2.193 0.006 3.173 29 0.962 2.235 0.014 3.211 30 0.964 2.234 0.014 3.212 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 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 0.162 0.002 0.000 0.164 37 0.161 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 0.154 0.006 0.000 0.160 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.152 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.151 0.001 0.000 0.152 48 0.161 0.004 0.000 0.166 49 0.160 0.004 0.000 0.164 50 0.162 0.004 0.000 0.167 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.150 0.006 0.000 0.156 55 0.161 0.002 0.000 0.163 56 0.161 0.002 0.000 0.163 57 0.163 0.002 0.000 0.165 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.155 0.006 0.000 0.161 62 0.156 0.006 0.000 0.163 63 0.152 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.159 0.004 0.000 0.163 70 0.161 0.004 0.000 0.165 71 0.162 0.004 0.000 0.166 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.11 55.77 3.03 91.92 total amount of memory used by VASP MPI-rank0 563037. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8005. 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): 707.126 User time (sec): 617.511 System time (sec): 89.615 Elapsed time (sec): 709.027 Maximum memory used (kb): 1305004. Average memory used (kb): N/A Minor page faults: 373652 Major page faults: 0 Voluntary context switches: 13287