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 01:35:21 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 0.221 0.526 0.336- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.273 0.396 0.287- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.143 0.455 0.237- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.640 0.640 0.477- 53 1.10 52 1.10 12 1.85 13 1.85 5 0.547 0.585 0.485- 56 1.09 55 1.09 57 1.10 12 1.83 6 0.589 0.777 0.477- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.275 0.489 0.294- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.174 0.534 0.255- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.366 0.538 0.370- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.454 0.472 0.368- 45 1.47 44 1.50 25 1.73 27 1.74 11 0.381 0.421 0.495- 46 1.49 47 1.49 26 1.72 25 1.75 12 0.602 0.577 0.430- 22 1.64 21 1.66 5 1.83 4 1.85 13 0.637 0.727 0.432- 24 1.67 23 1.68 4 1.85 6 1.87 14 0.630 0.423 0.426- 64 1.49 63 1.50 22 1.64 28 1.73 15 0.565 0.322 0.355- 65 1.49 66 1.49 30 1.73 28 1.76 16 0.560 0.368 0.550- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.288 0.522 0.196- 33 0.98 7 1.65 18 0.315 0.509 0.365- 9 1.65 7 1.65 19 0.199 0.560 0.160- 40 0.97 8 1.68 20 0.139 0.595 0.282- 41 0.97 8 1.67 21 0.597 0.585 0.320- 54 0.98 12 1.66 22 0.619 0.501 0.453- 12 1.64 14 1.64 23 0.633 0.716 0.322- 61 0.97 13 1.68 24 0.684 0.768 0.448- 62 0.97 13 1.67 25 0.401 0.475 0.412- 10 1.73 9 1.75 11 1.75 26 0.352 0.459 0.580- 49 1.02 48 1.02 11 1.72 27 0.471 0.555 0.367- 51 1.02 50 1.03 10 1.74 28 0.585 0.371 0.444- 14 1.73 15 1.76 16 1.76 29 0.595 0.387 0.637- 69 1.02 70 1.02 16 1.72 30 0.600 0.259 0.318- 72 1.02 71 1.02 15 1.73 31 0.209 0.497 0.394- 1 1.10 32 0.229 0.577 0.360- 1 1.10 33 0.262 0.542 0.165- 17 0.98 34 0.268 0.373 0.353- 2 1.10 35 0.305 0.377 0.260- 2 1.10 36 0.246 0.379 0.242- 2 1.10 37 0.116 0.461 0.187- 3 1.10 38 0.127 0.437 0.299- 3 1.10 39 0.165 0.415 0.213- 3 1.10 40 0.180 0.583 0.117- 19 0.97 41 0.111 0.583 0.308- 20 0.97 42 0.383 0.558 0.280- 9 1.49 43 0.365 0.597 0.431- 9 1.49 44 0.480 0.422 0.423- 10 1.50 45 0.458 0.455 0.272- 10 1.47 46 0.349 0.372 0.454- 11 1.49 47 0.420 0.387 0.533- 11 1.49 48 0.320 0.475 0.569- 26 1.02 49 0.368 0.489 0.624- 26 1.02 50 0.499 0.567 0.331- 27 1.03 51 0.476 0.576 0.427- 27 1.02 52 0.635 0.641 0.550- 4 1.10 53 0.674 0.622 0.465- 4 1.10 54 0.610 0.627 0.298- 21 0.98 55 0.544 0.573 0.556- 5 1.09 56 0.530 0.543 0.454- 5 1.09 57 0.529 0.631 0.469- 5 1.10 58 0.588 0.828 0.447- 6 1.10 59 0.591 0.783 0.550- 6 1.10 60 0.557 0.753 0.462- 6 1.10 61 0.641 0.753 0.284- 23 0.97 62 0.685 0.803 0.492- 24 0.97 63 0.642 0.419 0.329- 14 1.50 64 0.669 0.403 0.480- 14 1.49 65 0.523 0.290 0.388- 15 1.49 66 0.557 0.365 0.276- 15 1.49 67 0.523 0.417 0.557- 16 1.49 68 0.543 0.299 0.562- 16 1.49 69 0.602 0.435 0.652- 29 1.02 70 0.622 0.358 0.650- 29 1.02 71 0.625 0.271 0.274- 30 1.02 72 0.610 0.222 0.359- 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) 0.221025860 0.525798470 0.335657320 0.272993840 0.395615200 0.286803220 0.142782380 0.454565340 0.236913710 0.639884110 0.640411790 0.476911290 0.547208890 0.584657480 0.485165660 0.589255520 0.777123980 0.476871540 0.274977610 0.488805100 0.293878020 0.174362740 0.534259210 0.254628420 0.366393740 0.538043820 0.369742230 0.453593320 0.471691390 0.367773510 0.380585870 0.420906020 0.494863500 0.601584610 0.576876490 0.430306220 0.636903840 0.726725920 0.432134120 0.629978700 0.423360460 0.425585220 0.565242490 0.321912610 0.355164730 0.559924750 0.368027290 0.549941540 0.287525390 0.521843720 0.196022410 0.314900450 0.509210220 0.364738190 0.198851890 0.560232640 0.160392290 0.138985030 0.595305130 0.281598920 0.596774810 0.584678340 0.320477720 0.619495650 0.501306870 0.453227020 0.632556270 0.715832260 0.321645540 0.684438260 0.768118240 0.447797860 0.400530590 0.474763290 0.411972740 0.351593190 0.458653970 0.579923490 0.470725970 0.554619400 0.366613190 0.584645930 0.371429270 0.443665490 0.595291050 0.386796690 0.636789820 0.600061120 0.259304220 0.317554930 0.209416530 0.497169730 0.394111080 0.228882700 0.576632450 0.359804490 0.262028950 0.542007110 0.165251940 0.267832660 0.372621610 0.352624020 0.304705240 0.376557460 0.260059810 0.246216300 0.378525790 0.242118020 0.116272480 0.460770380 0.186846700 0.127244010 0.436825020 0.299108670 0.165185310 0.414756390 0.213294630 0.180313170 0.583214710 0.117153260 0.110596650 0.583013510 0.307674690 0.382741220 0.557971250 0.280083660 0.365317090 0.596778800 0.430902920 0.479607880 0.422276920 0.422529210 0.457713170 0.455116570 0.272380590 0.349355430 0.371777320 0.454041730 0.420268700 0.386690600 0.533408030 0.320046230 0.475176630 0.568718710 0.367624260 0.489082850 0.623703150 0.498668370 0.567496180 0.330746110 0.475695970 0.576372540 0.427093350 0.635024920 0.641490380 0.549811800 0.673665540 0.621504200 0.464590570 0.609541870 0.626639390 0.297842840 0.544177410 0.573206460 0.556064570 0.529644530 0.543097490 0.454171340 0.529457500 0.631309480 0.468698550 0.588472670 0.827568040 0.447480170 0.591282460 0.782665340 0.549824060 0.557160680 0.753026580 0.461715600 0.640525760 0.753291060 0.283727720 0.684783820 0.803120910 0.492445120 0.641524150 0.418586380 0.328785260 0.669200400 0.403314360 0.480361420 0.523376350 0.290253220 0.388037140 0.556930810 0.365028030 0.275776900 0.522928630 0.417488290 0.557128540 0.542769810 0.298600550 0.561955960 0.601760480 0.435391390 0.652122310 0.622293120 0.357719050 0.650325710 0.624721800 0.270587750 0.273560100 0.609628940 0.221705940 0.358967850 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) 0.22102586 0.52579847 0.33565732 0.27299384 0.39561520 0.28680322 0.14278238 0.45456534 0.23691371 0.63988411 0.64041179 0.47691129 0.54720889 0.58465748 0.48516566 0.58925552 0.77712398 0.47687154 0.27497761 0.48880510 0.29387802 0.17436274 0.53425921 0.25462842 0.36639374 0.53804382 0.36974223 0.45359332 0.47169139 0.36777351 0.38058587 0.42090602 0.49486350 0.60158461 0.57687649 0.43030622 0.63690384 0.72672592 0.43213412 0.62997870 0.42336046 0.42558522 0.56524249 0.32191261 0.35516473 0.55992475 0.36802729 0.54994154 0.28752539 0.52184372 0.19602241 0.31490045 0.50921022 0.36473819 0.19885189 0.56023264 0.16039229 0.13898503 0.59530513 0.28159892 0.59677481 0.58467834 0.32047772 0.61949565 0.50130687 0.45322702 0.63255627 0.71583226 0.32164554 0.68443826 0.76811824 0.44779786 0.40053059 0.47476329 0.41197274 0.35159319 0.45865397 0.57992349 0.47072597 0.55461940 0.36661319 0.58464593 0.37142927 0.44366549 0.59529105 0.38679669 0.63678982 0.60006112 0.25930422 0.31755493 0.20941653 0.49716973 0.39411108 0.22888270 0.57663245 0.35980449 0.26202895 0.54200711 0.16525194 0.26783266 0.37262161 0.35262402 0.30470524 0.37655746 0.26005981 0.24621630 0.37852579 0.24211802 0.11627248 0.46077038 0.18684670 0.12724401 0.43682502 0.29910867 0.16518531 0.41475639 0.21329463 0.18031317 0.58321471 0.11715326 0.11059665 0.58301351 0.30767469 0.38274122 0.55797125 0.28008366 0.36531709 0.59677880 0.43090292 0.47960788 0.42227692 0.42252921 0.45771317 0.45511657 0.27238059 0.34935543 0.37177732 0.45404173 0.42026870 0.38669060 0.53340803 0.32004623 0.47517663 0.56871871 0.36762426 0.48908285 0.62370315 0.49866837 0.56749618 0.33074611 0.47569597 0.57637254 0.42709335 0.63502492 0.64149038 0.54981180 0.67366554 0.62150420 0.46459057 0.60954187 0.62663939 0.29784284 0.54417741 0.57320646 0.55606457 0.52964453 0.54309749 0.45417134 0.52945750 0.63130948 0.46869855 0.58847267 0.82756804 0.44748017 0.59128246 0.78266534 0.54982406 0.55716068 0.75302658 0.46171560 0.64052576 0.75329106 0.28372772 0.68478382 0.80312091 0.49244512 0.64152415 0.41858638 0.32878526 0.66920040 0.40331436 0.48036142 0.52337635 0.29025322 0.38803714 0.55693081 0.36502803 0.27577690 0.52292863 0.41748829 0.55712854 0.54276981 0.29860055 0.56195596 0.60176048 0.43539139 0.65212231 0.62229312 0.35771905 0.65032571 0.62472180 0.27058775 0.27356010 0.60962894 0.22170594 0.35896785 position of ions in cartesian coordinates (Angst): 6.63077580 10.51596940 5.03485980 8.18981520 7.91230400 4.30204830 4.28347140 9.09130680 3.55370565 19.19652330 12.80823580 7.15366935 16.41626670 11.69314960 7.27748490 17.67766560 15.54247960 7.15307310 8.24932830 9.77610200 4.40817030 5.23088220 10.68518420 3.81942630 10.99181220 10.76087640 5.54613345 13.60779960 9.43382780 5.51660265 11.41757610 8.41812040 7.42295250 18.04753830 11.53752980 6.45459330 19.10711520 14.53451840 6.48201180 18.89936100 8.46720920 6.38377830 16.95727470 6.43825220 5.32747095 16.79774250 7.36054580 8.24912310 8.62576170 10.43687440 2.94033615 9.44701350 10.18420440 5.47107285 5.96555670 11.20465280 2.40588435 4.16955090 11.90610260 4.22398380 17.90324430 11.69356680 4.80716580 18.58486950 10.02613740 6.79840530 18.97668810 14.31664520 4.82468310 20.53314780 15.36236480 6.71696790 12.01591770 9.49526580 6.17959110 10.54779570 9.17307940 8.69885235 14.12177910 11.09238800 5.49919785 17.53937790 7.42858540 6.65498235 17.85873150 7.73593380 9.55184730 18.00183360 5.18608440 4.76332395 6.28249590 9.94339460 5.91166620 6.86648100 11.53264900 5.39706735 7.86086850 10.84014220 2.47877910 8.03497980 7.45243220 5.28936030 9.14115720 7.53114920 3.90089715 7.38648900 7.57051580 3.63177030 3.48817440 9.21540760 2.80270050 3.81732030 8.73650040 4.48663005 4.95555930 8.29512780 3.19941945 5.40939510 11.66429420 1.75729890 3.31789950 11.66027020 4.61512035 11.48223660 11.15942500 4.20125490 10.95951270 11.93557600 6.46354380 14.38823640 8.44553840 6.33793815 13.73139510 9.10233140 4.08570885 10.48066290 7.43554640 6.81062595 12.60806100 7.73381200 8.00112045 9.60138690 9.50353260 8.53078065 11.02872780 9.78165700 9.35554725 14.96005110 11.34992360 4.96119165 14.27087910 11.52745080 6.40640025 19.05074760 12.82980760 8.24717700 20.20996620 12.43008400 6.96885855 18.28625610 12.53278780 4.46764260 16.32532230 11.46412920 8.34096855 15.88933590 10.86194980 6.81257010 15.88372500 12.62618960 7.03047825 17.65418010 16.55136080 6.71220255 17.73847380 15.65330680 8.24736090 16.71482040 15.06053160 6.92573400 19.21577280 15.06582120 4.25591580 20.54351460 16.06241820 7.38667680 19.24572450 8.37172760 4.93177890 20.07601200 8.06628720 7.20542130 15.70129050 5.80506440 5.82055710 16.70792430 7.30056060 4.13665350 15.68785890 8.34976580 8.35692810 16.28309430 5.97201100 8.42933940 18.05281440 8.70782780 9.78183465 18.66879360 7.15438100 9.75488565 18.74165400 5.41175500 4.10340150 18.28886820 4.43411880 5.38451775 -------------------------------------------------------------------------------------------------------- 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 563009. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. 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 2388 Maximum index for augmentation-charges 1429 (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) : 0.1453349E+04 (-0.4426175E+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 = 15346.62646773 -Hartree energ DENC = -20858.75056145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.69724605 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.03537421 eigenvalues EBANDS = -1105.03833032 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1453.34939999 eV energy without entropy = 1453.38477419 energy(sigma->0) = 1453.36119139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1223077E+04 (-0.1147612E+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 = 15346.62646773 -Hartree energ DENC = -20858.75056145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.69724605 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06055076 eigenvalues EBANDS = -2328.21148445 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.27217082 eV energy without entropy = 230.21162006 energy(sigma->0) = 230.25198723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5907577E+03 (-0.5873127E+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 = 15346.62646773 -Hartree energ DENC = -20858.75056145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.69724605 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03067098 eigenvalues EBANDS = -2918.93933691 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -360.48556142 eV energy without entropy = -360.51623240 energy(sigma->0) = -360.49578508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7230359E+02 (-0.7201949E+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 = 15346.62646773 -Hartree energ DENC = -20858.75056145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.69724605 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03807732 eigenvalues EBANDS = -2991.25033012 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.78914829 eV energy without entropy = -432.82722561 energy(sigma->0) = -432.80184073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1642626E+01 (-0.1639857E+01) number of electron 184.0000017 magnetization augmentation part 8.2787665 magnetization Broyden mixing: rms(total) = 0.42728E+01 rms(broyden)= 0.42704E+01 rms(prec ) = 0.44322E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15346.62646773 -Hartree energ DENC = -20858.75056145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.69724605 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03851046 eigenvalues EBANDS = -2992.89338929 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.43177431 eV energy without entropy = -434.47028477 energy(sigma->0) = -434.44461113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4587074E+02 (-0.1473438E+02) number of electron 184.0000014 magnetization augmentation part 6.3874458 magnetization Broyden mixing: rms(total) = 0.20864E+01 rms(broyden)= 0.20857E+01 rms(prec ) = 0.21247E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1549 1.1549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15346.62646773 -Hartree energ DENC = -21286.97417778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.90704795 PAW double counting = 10161.20431562 -10015.72223279 entropy T*S EENTRO = 0.04308199 eigenvalues EBANDS = -2538.88724270 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.56103439 eV energy without entropy = -388.60411638 energy(sigma->0) = -388.57539505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3469010E+01 (-0.1328083E+01) number of electron 184.0000013 magnetization augmentation part 6.0984760 magnetization Broyden mixing: rms(total) = 0.10404E+01 rms(broyden)= 0.10402E+01 rms(prec ) = 0.10655E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2914 1.2914 1.2914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15346.62646773 -Hartree energ DENC = -21430.76552696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.09600393 PAW double counting = 15121.46469024 -14976.71881838 entropy T*S EENTRO = 0.02738349 eigenvalues EBANDS = -2399.06393001 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.09202435 eV energy without entropy = -385.11940784 energy(sigma->0) = -385.10115218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1462021E+01 (-0.2007790E+00) number of electron 184.0000013 magnetization augmentation part 6.1918955 magnetization Broyden mixing: rms(total) = 0.42809E+00 rms(broyden)= 0.42803E+00 rms(prec ) = 0.44706E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4702 2.2648 1.0730 1.0730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15346.62646773 -Hartree energ DENC = -21505.29464767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.07308392 PAW double counting = 17387.54088454 -17243.01360827 entropy T*S EENTRO = 0.04946665 eigenvalues EBANDS = -2326.85335585 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.63000334 eV energy without entropy = -383.67947000 energy(sigma->0) = -383.64649223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5445184E+00 (-0.6993693E-01) number of electron 184.0000013 magnetization augmentation part 6.1673770 magnetization Broyden mixing: rms(total) = 0.11015E+00 rms(broyden)= 0.10997E+00 rms(prec ) = 0.13086E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3224 2.3292 1.0679 1.0679 0.8247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15346.62646773 -Hartree energ DENC = -21588.44168553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.14577347 PAW double counting = 19066.57015215 -18922.34504916 entropy T*S EENTRO = 0.04574348 eigenvalues EBANDS = -2246.92859273 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08548499 eV energy without entropy = -383.13122847 energy(sigma->0) = -383.10073282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6130091E-01 (-0.2719328E-01) number of electron 184.0000012 magnetization augmentation part 6.1579766 magnetization Broyden mixing: rms(total) = 0.10782E+00 rms(broyden)= 0.10762E+00 rms(prec ) = 0.12440E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1588 2.3050 1.1545 0.9504 0.9504 0.4337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15346.62646773 -Hartree energ DENC = -21608.17098255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.72202997 PAW double counting = 19171.59521349 -19027.35477822 entropy T*S EENTRO = 0.05685514 eigenvalues EBANDS = -2227.74069523 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02418408 eV energy without entropy = -383.08103922 energy(sigma->0) = -383.04313579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1777490E-01 (-0.1919754E-01) number of electron 184.0000013 magnetization augmentation part 6.1506872 magnetization Broyden mixing: rms(total) = 0.88932E-01 rms(broyden)= 0.88694E-01 rms(prec ) = 0.10563E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1292 2.2175 1.5533 1.0567 1.0567 0.5565 0.3344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15346.62646773 -Hartree energ DENC = -21615.11250931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.83740750 PAW double counting = 19161.27682633 -19017.00849041 entropy T*S EENTRO = 0.05032654 eigenvalues EBANDS = -2220.91814316 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00640918 eV energy without entropy = -383.05673572 energy(sigma->0) = -383.02318469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2284815E-01 (-0.7534962E-02) number of electron 184.0000013 magnetization augmentation part 6.1525662 magnetization Broyden mixing: rms(total) = 0.72356E-01 rms(broyden)= 0.72142E-01 rms(prec ) = 0.87510E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1861 2.1925 2.1925 1.1434 1.1434 0.9226 0.3541 0.3541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15346.62646773 -Hartree energ DENC = -21629.11414961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04829676 PAW double counting = 19142.84179790 -18998.52008047 entropy T*S EENTRO = 0.05317522 eigenvalues EBANDS = -2207.16077416 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98356103 eV energy without entropy = -383.03673625 energy(sigma->0) = -383.00128610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1295896E-01 (-0.1358583E-01) number of electron 184.0000013 magnetization augmentation part 6.1508601 magnetization Broyden mixing: rms(total) = 0.83413E-01 rms(broyden)= 0.83170E-01 rms(prec ) = 0.96671E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1928 2.4897 2.4897 1.0999 1.0999 0.8452 0.8452 0.3364 0.3364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15346.62646773 -Hartree energ DENC = -21648.02395935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35570856 PAW double counting = 19138.28679307 -18993.91093662 entropy T*S EENTRO = 0.05213703 eigenvalues EBANDS = -2188.59851809 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97060207 eV energy without entropy = -383.02273910 energy(sigma->0) = -382.98798108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1398136E-01 (-0.4688585E-02) number of electron 184.0000012 magnetization augmentation part 6.1503582 magnetization Broyden mixing: rms(total) = 0.45869E-01 rms(broyden)= 0.45743E-01 rms(prec ) = 0.54710E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1281 2.5992 2.5992 1.0932 1.0932 0.9307 0.7433 0.3599 0.3599 0.3740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15346.62646773 -Hartree energ DENC = -21661.62309501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.57245131 PAW double counting = 19133.26887177 -18988.87279717 entropy T*S EENTRO = 0.05003766 eigenvalues EBANDS = -2175.22026261 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.95662071 eV energy without entropy = -383.00665838 energy(sigma->0) = -382.97329994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5208288E-04 (-0.1081047E-02) number of electron 184.0000012 magnetization augmentation part 6.1487265 magnetization Broyden mixing: rms(total) = 0.36489E-01 rms(broyden)= 0.36430E-01 rms(prec ) = 0.43765E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1263 2.9888 2.5535 1.1008 1.1008 1.0689 0.6671 0.6671 0.4651 0.3255 0.3255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15346.62646773 -Hartree energ DENC = -21667.67804234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65470366 PAW double counting = 19126.42839709 -18982.02454772 entropy T*S EENTRO = 0.05180042 eigenvalues EBANDS = -2169.25705307 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.95656863 eV energy without entropy = -383.00836905 energy(sigma->0) = -382.97383544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.2493999E-02 (-0.7804891E-03) number of electron 184.0000012 magnetization augmentation part 6.1479716 magnetization Broyden mixing: rms(total) = 0.17276E-01 rms(broyden)= 0.17195E-01 rms(prec ) = 0.23332E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1797 3.3384 2.5085 1.2268 1.2268 1.0398 0.9383 0.9383 0.6596 0.4298 0.3353 0.3353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15346.62646773 -Hartree energ DENC = -21676.86028649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.75676102 PAW double counting = 19110.14320792 -18965.72815276 entropy T*S EENTRO = 0.05108371 eigenvalues EBANDS = -2160.18984936 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.95906263 eV energy without entropy = -383.01014634 energy(sigma->0) = -382.97609053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1184971E-01 (-0.5174060E-03) number of electron 184.0000012 magnetization augmentation part 6.1466843 magnetization Broyden mixing: rms(total) = 0.21618E-01 rms(broyden)= 0.21547E-01 rms(prec ) = 0.25107E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2069 3.7580 2.4836 1.4411 1.2863 1.0324 0.9736 0.9736 0.7329 0.7329 0.3375 0.3375 0.3935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15346.62646773 -Hartree energ DENC = -21686.65758321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.83303452 PAW double counting = 19094.65030179 -18950.22936326 entropy T*S EENTRO = 0.05011453 eigenvalues EBANDS = -2150.48559004 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97091234 eV energy without entropy = -383.02102688 energy(sigma->0) = -382.98761719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6897560E-02 (-0.2659029E-03) number of electron 184.0000012 magnetization augmentation part 6.1465294 magnetization Broyden mixing: rms(total) = 0.11457E-01 rms(broyden)= 0.11449E-01 rms(prec ) = 0.13916E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3031 4.5519 2.4968 2.2297 1.1269 1.0930 1.0930 0.9482 0.9482 0.6889 0.6889 0.3373 0.3373 0.4004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15346.62646773 -Hartree energ DENC = -21692.35175846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.86953118 PAW double counting = 19087.63233936 -18943.20888830 entropy T*S EENTRO = 0.05045597 eigenvalues EBANDS = -2144.83766299 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97780990 eV energy without entropy = -383.02826587 energy(sigma->0) = -382.99462856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9442923E-02 (-0.2695575E-03) number of electron 184.0000012 magnetization augmentation part 6.1462019 magnetization Broyden mixing: rms(total) = 0.16760E-01 rms(broyden)= 0.16729E-01 rms(prec ) = 0.19073E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3700 5.2789 2.7146 2.4045 1.2622 1.0936 1.0936 1.0710 1.0710 0.7221 0.7221 0.6706 0.3370 0.3370 0.4017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15346.62646773 -Hartree energ DENC = -21697.68116989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89426109 PAW double counting = 19083.56019199 -18939.13739835 entropy T*S EENTRO = 0.05130385 eigenvalues EBANDS = -2139.54261484 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98725283 eV energy without entropy = -383.03855668 energy(sigma->0) = -383.00435411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6736371E-02 (-0.1673852E-03) number of electron 184.0000012 magnetization augmentation part 6.1464945 magnetization Broyden mixing: rms(total) = 0.82066E-02 rms(broyden)= 0.81844E-02 rms(prec ) = 0.92961E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3681 5.5778 2.7684 2.5086 1.2284 1.2284 1.1096 1.1096 1.0642 0.7910 0.7910 0.6354 0.6354 0.3995 0.3371 0.3371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15346.62646773 -Hartree energ DENC = -21700.12985713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89370752 PAW double counting = 19084.91362941 -18940.49018576 entropy T*S EENTRO = 0.05090893 eigenvalues EBANDS = -2137.10036550 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.99398920 eV energy without entropy = -383.04489813 energy(sigma->0) = -383.01095884 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5223345E-02 (-0.5078700E-04) number of electron 184.0000012 magnetization augmentation part 6.1466842 magnetization Broyden mixing: rms(total) = 0.67238E-02 rms(broyden)= 0.67138E-02 rms(prec ) = 0.75044E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3880 6.0207 2.8293 2.5033 1.3604 1.3604 1.1151 1.0156 1.0156 0.9128 0.9128 0.7126 0.7126 0.6621 0.4009 0.3371 0.3371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15346.62646773 -Hartree energ DENC = -21701.06157963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89050588 PAW double counting = 19090.10442148 -18945.68087345 entropy T*S EENTRO = 0.05079108 eigenvalues EBANDS = -2136.17065122 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.99921254 eV energy without entropy = -383.05000362 energy(sigma->0) = -383.01614290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.3056571E-02 (-0.1811249E-04) number of electron 184.0000012 magnetization augmentation part 6.1466267 magnetization Broyden mixing: rms(total) = 0.31248E-02 rms(broyden)= 0.31105E-02 rms(prec ) = 0.36627E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4280 6.6586 2.9392 2.3225 1.5109 1.2539 1.2539 1.2621 1.2621 0.8636 0.8636 0.7826 0.7826 0.7231 0.7231 0.4007 0.3371 0.3371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15346.62646773 -Hartree energ DENC = -21701.59453369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.88662236 PAW double counting = 19092.66243881 -18948.23776263 entropy T*S EENTRO = 0.05051119 eigenvalues EBANDS = -2135.63771847 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00226911 eV energy without entropy = -383.05278030 energy(sigma->0) = -383.01910618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3257265E-02 (-0.1468255E-04) number of electron 184.0000012 magnetization augmentation part 6.1464507 magnetization Broyden mixing: rms(total) = 0.26071E-02 rms(broyden)= 0.25986E-02 rms(prec ) = 0.30043E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5024 7.0751 3.4638 2.3551 2.3551 1.2839 1.2839 1.1504 1.1504 0.9248 0.9248 1.0446 0.7301 0.7301 0.7486 0.7486 0.3371 0.3371 0.4007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15346.62646773 -Hartree energ DENC = -21702.05697488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.88053350 PAW double counting = 19093.50338725 -18949.07776645 entropy T*S EENTRO = 0.05047058 eigenvalues EBANDS = -2135.17334969 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00552638 eV energy without entropy = -383.05599695 energy(sigma->0) = -383.02234990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2732864E-02 (-0.1467345E-04) number of electron 184.0000012 magnetization augmentation part 6.1463065 magnetization Broyden mixing: rms(total) = 0.22648E-02 rms(broyden)= 0.22629E-02 rms(prec ) = 0.25523E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5464 7.5298 3.8573 2.4577 2.4577 1.2977 1.2977 1.2654 1.2654 0.9985 0.9985 1.0454 0.8162 0.8162 0.7496 0.7496 0.7034 0.3371 0.3371 0.4007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15346.62646773 -Hartree energ DENC = -21702.38003021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.87683016 PAW double counting = 19095.88603038 -18951.46077444 entropy T*S EENTRO = 0.05054052 eigenvalues EBANDS = -2134.84902898 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00825924 eV energy without entropy = -383.05879976 energy(sigma->0) = -383.02510608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1127668E-02 (-0.5235684E-05) number of electron 184.0000012 magnetization augmentation part 6.1463122 magnetization Broyden mixing: rms(total) = 0.11991E-02 rms(broyden)= 0.11979E-02 rms(prec ) = 0.13642E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5920 7.9102 4.5084 2.5099 2.5099 1.3037 1.3037 1.3823 1.3823 1.1936 1.0255 1.0255 0.8592 0.8592 0.7386 0.7386 0.7577 0.7577 0.3371 0.3371 0.4007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15346.62646773 -Hartree energ DENC = -21702.49649217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.87431807 PAW double counting = 19095.06320565 -18950.63787798 entropy T*S EENTRO = 0.05058631 eigenvalues EBANDS = -2134.73130011 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00938691 eV energy without entropy = -383.05997322 energy(sigma->0) = -383.02624901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.6142081E-03 (-0.2050164E-05) number of electron 184.0000012 magnetization augmentation part 6.1462845 magnetization Broyden mixing: rms(total) = 0.60343E-03 rms(broyden)= 0.60187E-03 rms(prec ) = 0.70689E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6165 8.1672 4.6818 2.5654 2.5654 1.5761 1.5761 1.3684 1.3684 1.1201 1.1201 0.9769 0.9769 0.8716 0.8716 0.7405 0.7405 0.8622 0.7227 0.3371 0.3371 0.4007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15346.62646773 -Hartree energ DENC = -21702.57133400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.87371578 PAW double counting = 19094.97502273 -18950.54990429 entropy T*S EENTRO = 0.05059201 eigenvalues EBANDS = -2134.65626668 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01000112 eV energy without entropy = -383.06059312 energy(sigma->0) = -383.02686512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3000561E-03 (-0.1201602E-05) number of electron 184.0000012 magnetization augmentation part 6.1462948 magnetization Broyden mixing: rms(total) = 0.58300E-03 rms(broyden)= 0.57955E-03 rms(prec ) = 0.67126E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6779 8.4103 5.2657 2.7456 2.6117 2.0153 2.0153 1.3030 1.3030 1.2237 1.2237 0.8791 0.8791 0.9571 0.9571 0.9265 0.9265 0.7391 0.7391 0.7189 0.3371 0.3371 0.4007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15346.62646773 -Hartree energ DENC = -21702.61624161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.87387606 PAW double counting = 19094.61983154 -18950.19472417 entropy T*S EENTRO = 0.05060404 eigenvalues EBANDS = -2134.61182037 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01030117 eV energy without entropy = -383.06090522 energy(sigma->0) = -383.02716919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2068246E-03 (-0.9174068E-06) number of electron 184.0000012 magnetization augmentation part 6.1462941 magnetization Broyden mixing: rms(total) = 0.28345E-03 rms(broyden)= 0.28299E-03 rms(prec ) = 0.31913E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6786 8.4396 5.4940 3.0067 2.6100 2.0988 2.0988 1.3420 1.3420 1.2091 1.2091 1.0274 1.0274 0.8900 0.8900 0.9174 0.9174 0.7388 0.7388 0.3371 0.3371 0.4007 0.8169 0.7185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15346.62646773 -Hartree energ DENC = -21702.63496114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.87369917 PAW double counting = 19094.46273626 -18950.03765731 entropy T*S EENTRO = 0.05058100 eigenvalues EBANDS = -2134.59307931 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01050800 eV energy without entropy = -383.06108900 energy(sigma->0) = -383.02736833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5904182E-04 (-0.2681260E-06) number of electron 184.0000012 magnetization augmentation part 6.1463057 magnetization Broyden mixing: rms(total) = 0.16198E-03 rms(broyden)= 0.16142E-03 rms(prec ) = 0.18672E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7141 8.5123 5.9614 3.3494 2.6496 2.3144 1.7109 1.4483 1.4483 1.3277 1.3277 1.2985 0.3371 0.3371 0.4007 0.8825 0.8825 0.7388 0.7388 0.9743 0.9743 0.9737 0.9737 0.8611 0.7157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15346.62646773 -Hartree energ DENC = -21702.64121959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.87365070 PAW double counting = 19094.37740183 -18949.95231970 entropy T*S EENTRO = 0.05058513 eigenvalues EBANDS = -2134.58683874 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01056704 eV energy without entropy = -383.06115217 energy(sigma->0) = -383.02742875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.3837138E-04 (-0.1706268E-06) number of electron 184.0000012 magnetization augmentation part 6.1463002 magnetization Broyden mixing: rms(total) = 0.12449E-03 rms(broyden)= 0.12443E-03 rms(prec ) = 0.14132E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7209 8.6439 6.2271 3.6336 2.5400 2.2921 1.7712 1.7712 1.3165 1.3165 1.3444 1.3444 0.3371 0.3371 0.4007 1.1070 1.0600 1.0600 0.8877 0.8877 0.7390 0.7390 0.8725 0.8725 0.8003 0.7220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15346.62646773 -Hartree energ DENC = -21702.64643324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.87367165 PAW double counting = 19094.36745725 -18949.94239104 entropy T*S EENTRO = 0.05058891 eigenvalues EBANDS = -2134.58167227 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01060541 eV energy without entropy = -383.06119433 energy(sigma->0) = -383.02746838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1540717E-04 (-0.7747888E-07) number of electron 184.0000012 magnetization augmentation part 6.1462918 magnetization Broyden mixing: rms(total) = 0.80225E-04 rms(broyden)= 0.80147E-04 rms(prec ) = 0.91639E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7449 8.6695 6.4631 3.7608 2.4330 2.4330 2.1309 2.1309 1.4244 1.4244 1.2940 1.2940 0.3371 0.3371 1.1744 1.1744 0.4007 0.8838 0.8838 0.7390 0.7390 0.9488 0.9488 0.8724 0.8724 0.7186 0.8800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15346.62646773 -Hartree energ DENC = -21702.65200358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.87370999 PAW double counting = 19094.40820501 -18949.98313101 entropy T*S EENTRO = 0.05058881 eigenvalues EBANDS = -2134.57616337 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01062082 eV energy without entropy = -383.06120963 energy(sigma->0) = -383.02748376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1342020E-04 (-0.5560770E-07) number of electron 184.0000012 magnetization augmentation part 6.1462887 magnetization Broyden mixing: rms(total) = 0.76765E-04 rms(broyden)= 0.76482E-04 rms(prec ) = 0.85083E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7894 8.8367 6.8129 4.4268 2.6386 2.4155 2.2967 2.2967 1.4778 1.4778 1.2786 1.2786 1.1998 1.1998 0.3371 0.3371 0.4007 0.8862 0.8862 0.7390 0.7390 1.0079 1.0079 0.9220 0.9220 0.9136 0.8613 0.7184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15346.62646773 -Hartree energ DENC = -21702.65515079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.87368867 PAW double counting = 19094.46666680 -18950.04159066 entropy T*S EENTRO = 0.05058326 eigenvalues EBANDS = -2134.57300484 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01063424 eV energy without entropy = -383.06121750 energy(sigma->0) = -383.02749533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.7052095E-05 (-0.3380090E-07) number of electron 184.0000012 magnetization augmentation part 6.1462887 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15346.62646773 -Hartree energ DENC = -21702.65884279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.87368064 PAW double counting = 19094.41539455 -18949.99031085 entropy T*S EENTRO = 0.05058405 eigenvalues EBANDS = -2134.56932021 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01064129 eV energy without entropy = -383.06122534 energy(sigma->0) = -383.02750264 -------------------------------------------------------------------------------------------------------- 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 -57.5491 2 -57.3888 3 -57.9425 4 -57.6300 5 -57.5124 6 -58.0456 7 -93.0219 8 -93.4924 9 -92.9883 10 -92.7293 11 -92.7211 12 -93.1741 13 -93.6073 14 -93.1566 15 -92.8068 16 -92.7791 17 -79.3250 18 -79.6518 19 -80.4040 20 -80.2172 21 -79.6616 22 -79.8860 23 -80.5324 24 -80.3109 25 -71.9555 26 -72.1849 27 -72.1670 28 -71.9409 29 -72.1582 30 -72.2999 31 -41.6678 32 -41.5727 33 -43.3737 34 -41.1865 35 -41.1425 36 -41.2480 37 -41.7406 38 -41.7752 39 -41.7083 40 -44.7285 41 -44.6662 42 -39.6784 43 -39.6956 44 -39.8004 45 -39.7783 46 -39.6673 47 -39.7746 48 -42.9037 49 -42.9243 50 -42.7261 51 -42.9031 52 -41.8194 53 -41.7692 54 -43.6381 55 -41.5403 56 -41.5985 57 -41.6118 58 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-5.8374 2.00003 89 -5.3946 2.06193 90 -5.3819 2.05165 91 -5.3486 1.99915 92 -5.3118 1.88723 93 -0.8390 -0.00000 94 -0.7417 -0.00000 95 -0.4054 -0.00000 96 -0.2755 -0.00000 97 -0.1857 -0.00000 98 -0.1102 -0.00000 99 -0.0246 -0.00000 100 0.0210 -0.00000 101 0.1711 0.00000 102 0.2468 0.00000 103 0.2698 0.00000 104 0.3502 0.00000 105 0.3863 0.00000 106 0.4226 0.00000 107 0.5196 0.00000 108 0.5637 0.00000 109 0.5892 0.00000 110 0.6274 0.00000 111 0.6754 0.00000 112 0.6784 0.00000 113 0.7045 0.00000 114 0.7238 0.00000 115 0.7667 0.00000 116 0.8068 0.00000 117 0.8137 0.00000 118 0.8379 0.00000 119 0.8531 0.00000 120 0.8845 0.00000 121 0.9117 0.00000 122 0.9341 0.00000 123 0.9771 0.00000 124 1.0602 0.00000 125 1.0799 0.00000 126 1.0907 0.00000 127 1.1216 0.00000 128 1.1407 0.00000 129 1.1534 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 0.004 13.534 17.995 0.002 0.004 -0.002 -0.006 -0.014 0.005 0.001 0.002 -4.314 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 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.431 -0.004 -0.006 8.443 -0.003 0.005 -18.656 0.005 -0.010 -0.010 -0.014 -0.003 8.438 -0.002 0.005 -18.647 0.003 0.004 0.005 0.005 -0.002 8.431 -0.010 0.003 -18.634 total augmentation occupancy for first ion, spin component: 1 7.241 -3.066 0.100 0.202 -0.040 0.015 0.031 -0.006 -3.066 1.326 -0.075 -0.159 0.038 -0.008 -0.017 0.004 0.100 -0.075 1.590 -0.000 -0.004 0.137 -0.003 0.006 0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.040 0.038 -0.004 0.001 1.599 0.005 -0.002 0.124 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 0.006 -0.002 0.124 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 4822.74188 4662.15793 5861.71385 717.29698 -477.95590 1212.42656 Hartree 6771.28647 6792.53690 8138.84188 624.77119 -406.17474 1171.36314 E(xc) -724.31473 -724.78686 -724.61102 0.25502 -0.31425 0.02850 Local -13582.44416-13444.04320-15971.96549 -1336.33647 862.72835 -2386.71268 n-local -65.24787 -62.07615 -63.52004 -1.00846 -0.07435 -2.51457 augment 10.80665 10.12233 10.02088 -0.30237 1.41846 0.01723 Kinetic 2749.27898 2743.68319 2727.63802 -3.17768 21.32669 7.01358 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -5.1300452 -9.6431200 -9.1191701 1.4982070 0.9542662 1.6217713 in kB -0.9132491 -1.7166654 -1.6233920 0.2667104 0.1698782 0.2887072 external PRESSURE = -1.4177688 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 ----------------------------------------------------------------------------------------------- 0.104E+03 -.310E+02 -.107E+03 -.103E+03 0.296E+02 0.103E+03 -.118E+01 0.136E+01 0.329E+01 -.504E-04 -.216E-04 0.417E-04 0.637E+02 0.184E+03 0.284E+02 -.634E+02 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-.309E+02 -.572E+02 -.569E+02 0.322E+02 0.640E+02 0.586E+02 -.130E+01 -.685E+01 -.171E+01 0.168E-04 0.107E-04 0.231E-05 -.778E+02 0.580E+02 -.459E+02 0.835E+02 -.621E+02 0.475E+02 -.565E+01 0.413E+01 -.151E+01 0.309E-04 -.229E-04 -.186E-04 -.719E+02 0.122E+02 0.652E+02 0.771E+02 -.106E+02 -.700E+02 -.517E+01 -.157E+01 0.476E+01 -.184E-03 -.507E-04 0.170E-03 -.365E+02 0.842E+02 -.329E+02 0.385E+02 -.896E+02 0.372E+02 -.196E+01 0.538E+01 -.435E+01 -.782E-04 0.198E-03 -.154E-03 ----------------------------------------------------------------------------------------------- 0.341E+02 -.554E+02 -.323E+02 0.213E-12 -.142E-13 0.561E-12 -.341E+02 0.554E+02 0.323E+02 0.627E-03 -.307E-02 0.935E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.63078 10.51597 5.03486 0.003780 -0.004873 -0.004871 8.18982 7.91230 4.30205 -0.001198 -0.006279 0.004251 4.28347 9.09131 3.55371 0.002276 0.000373 -0.003868 19.19652 12.80824 7.15367 0.325558 0.133330 0.035248 16.41627 11.69315 7.27748 -0.375473 -0.158949 0.015579 17.67767 15.54248 7.15307 0.002273 -0.014045 -0.002509 8.24933 9.77610 4.40817 -0.007652 0.003351 -0.004327 5.23088 10.68518 3.81943 0.002594 0.000937 0.005418 10.99181 10.76088 5.54613 -0.064859 0.051985 -0.032630 13.60780 9.43383 5.51660 0.218063 0.316582 -0.018643 11.41758 8.41812 7.42295 -0.014752 -0.132308 -0.035231 18.04754 11.53753 6.45459 0.141278 0.079816 0.057588 19.10712 14.53452 6.48201 0.026583 0.064583 -0.034268 18.89936 8.46721 6.38378 0.055915 -0.013994 -0.025010 16.95727 6.43825 5.32747 -0.076698 0.085096 -0.011471 16.79774 7.36055 8.24912 0.052588 -0.017402 0.108365 8.62576 10.43687 2.94034 -0.000362 -0.011917 -0.014062 9.44701 10.18420 5.47107 -0.059790 0.009377 0.011557 5.96556 11.20465 2.40588 0.000059 0.006956 0.003123 4.16955 11.90610 4.22398 -0.001454 0.006836 0.006950 17.90324 11.69357 4.80717 -0.007270 0.046571 0.180986 18.58487 10.02614 6.79841 0.127356 -0.047256 -0.001910 18.97669 14.31665 4.82468 0.021392 0.001017 0.003574 20.53315 15.36236 6.71697 0.030292 0.043633 -0.010721 12.01592 9.49527 6.17959 -0.167947 -0.094620 -0.046116 10.54780 9.17308 8.69885 -0.031266 0.008792 0.052410 14.12178 11.09239 5.49920 0.352993 0.148323 -0.115609 17.53938 7.42859 6.65498 -0.012382 -0.029985 -0.021059 17.85873 7.73593 9.55185 0.035234 0.000201 0.006558 18.00183 5.18608 4.76332 -0.005000 -0.004401 -0.001578 6.28250 9.94339 5.91167 -0.003026 0.002095 0.002091 6.86648 11.53265 5.39707 0.001371 -0.000798 -0.003290 7.86087 10.84014 2.47878 -0.002273 0.000036 -0.003224 8.03498 7.45243 5.28936 -0.004450 -0.007090 0.007624 9.14116 7.53115 3.90090 0.001365 -0.002349 -0.001518 7.38649 7.57052 3.63177 -0.003064 0.002227 -0.002774 3.48817 9.21541 2.80270 -0.000933 0.002344 -0.000276 3.81732 8.73650 4.48663 0.000330 0.006517 -0.004119 4.95556 8.29513 3.19942 -0.004800 -0.004989 -0.000428 5.40940 11.66429 1.75730 -0.005923 0.003698 -0.001937 3.31790 11.66027 4.61512 -0.004029 -0.012079 0.004298 11.48224 11.15943 4.20125 -0.033968 -0.016637 -0.037989 10.95951 11.93558 6.46354 0.008307 0.011833 0.019006 14.38824 8.44554 6.33794 -0.036643 0.106914 -0.099518 13.73140 9.10233 4.08571 -0.128491 -0.354731 -0.318934 10.48066 7.43555 6.81063 -0.035574 -0.043848 0.025582 12.60806 7.73381 8.00112 -0.000992 0.003394 0.011103 9.60139 9.50353 8.53078 -0.044655 0.014719 0.002403 11.02873 9.78166 9.35555 0.009211 0.033271 0.044212 14.96005 11.34992 4.96119 -0.352757 -0.204144 -0.230495 14.27088 11.52745 6.40640 -0.422424 0.064865 0.109171 19.05075 12.82981 8.24718 0.038703 -0.009779 -0.021493 20.20997 12.43008 6.96886 0.319208 0.086574 0.028460 18.28626 12.53279 4.46764 -0.072727 -0.042804 0.017615 16.32532 11.46413 8.34097 0.380560 0.265253 0.328975 15.88934 10.86195 6.81257 -0.312006 -0.199324 -0.102388 15.88372 12.62619 7.03048 0.093651 -0.062473 0.126492 17.65418 16.55136 6.71220 0.009577 -0.010562 -0.000376 17.73847 15.65331 8.24736 0.004033 0.001450 -0.005325 16.71482 15.06053 6.92573 0.003301 -0.000066 -0.001219 19.21577 15.06582 4.25592 -0.005139 -0.009204 -0.003268 20.54351 16.06242 7.38668 0.003338 0.018514 0.003574 19.24572 8.37173 4.93178 -0.002397 -0.009134 0.007163 20.07601 8.06629 7.20542 0.015471 -0.017443 0.008847 15.70129 5.80506 5.82056 0.004995 -0.016238 0.004156 16.70792 7.30056 4.13665 0.007610 -0.012548 0.008366 15.68786 8.34977 8.35693 0.002335 0.006108 0.019058 16.28309 5.97201 8.42934 -0.000560 0.000318 -0.015311 18.05281 8.70783 9.78183 -0.014701 -0.028665 -0.011114 18.66879 7.15438 9.75489 -0.020844 0.011855 -0.007048 18.74165 5.41175 4.10340 0.019304 -0.005383 -0.020614 18.28887 4.43412 5.38452 0.017575 -0.043424 0.006736 ----------------------------------------------------------------------------------- total drift: 0.038357 -0.040769 0.027571 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.0106412917 eV energy without entropy= -383.0612253439 energy(sigma->0) = -383.02750264 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.671 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.192 4 0.674 1.508 0.014 2.195 5 0.677 1.530 0.018 2.225 6 0.671 1.504 0.017 2.192 7 0.667 0.960 0.334 1.961 8 0.672 0.958 0.318 1.948 9 0.679 0.962 0.267 1.908 10 0.683 0.996 0.241 1.920 11 0.680 0.987 0.239 1.906 12 0.668 0.981 0.350 1.998 13 0.672 0.960 0.319 1.952 14 0.674 0.967 0.276 1.917 15 0.679 0.982 0.237 1.897 16 0.680 0.980 0.237 1.897 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.200 21 1.244 2.944 0.010 4.198 22 1.234 2.982 0.005 4.220 23 1.242 2.952 0.010 4.204 24 1.245 2.945 0.010 4.200 25 0.974 2.205 0.006 3.185 26 0.963 2.239 0.014 3.216 27 0.977 2.214 0.015 3.207 28 0.975 2.197 0.006 3.177 29 0.961 2.240 0.014 3.215 30 0.964 2.234 0.014 3.213 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 0.155 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 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.150 0.001 0.000 0.151 45 0.154 0.001 0.000 0.154 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.166 50 0.158 0.004 0.000 0.162 51 0.163 0.004 0.000 0.167 52 0.159 0.002 0.000 0.161 53 0.160 0.002 0.000 0.162 54 0.147 0.006 0.000 0.154 55 0.162 0.002 0.000 0.165 56 0.164 0.003 0.000 0.167 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.166 -------------------------------------------------- tot 33.14 55.86 3.06 92.05 total amount of memory used by VASP MPI-rank0 563009. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. 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): 737.964 User time (sec): 664.894 System time (sec): 73.070 Elapsed time (sec): 740.194 Maximum memory used (kb): 1305616. Average memory used (kb): N/A Minor page faults: 380588 Major page faults: 0 Voluntary context switches: 13258