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 2024.09.28 22:40:54 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 0.210 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.262 0.398 0.269- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.132 0.457 0.219- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.650 0.638 0.495- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.553 0.580 0.496- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.600 0.775 0.494- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.264 0.491 0.276- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.164 0.536 0.237- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.356 0.540 0.352- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.445 0.476 0.353- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.370 0.423 0.477- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.610 0.574 0.447- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.648 0.725 0.450- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.576 0.320 0.373- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.571 0.366 0.568- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.277 0.524 0.179- 33 0.98 7 1.65 18 0.304 0.511 0.347- 9 1.65 7 1.65 19 0.188 0.562 0.143- 40 0.97 8 1.68 20 0.128 0.597 0.264- 41 0.97 8 1.67 21 0.608 0.582 0.337- 54 0.98 12 1.65 22 0.630 0.499 0.471- 14 1.64 12 1.65 23 0.643 0.714 0.339- 61 0.97 13 1.68 24 0.695 0.766 0.465- 62 0.97 13 1.67 25 0.390 0.477 0.394- 10 1.74 9 1.75 11 1.76 26 0.341 0.461 0.562- 48 1.02 49 1.02 11 1.73 27 0.467 0.555 0.359- 51 1.02 50 1.02 10 1.73 28 0.595 0.369 0.461- 14 1.74 15 1.75 16 1.76 29 0.606 0.385 0.655- 69 1.02 70 1.02 16 1.72 30 0.611 0.258 0.335- 71 1.02 72 1.02 15 1.73 31 0.199 0.499 0.377- 1 1.10 32 0.218 0.579 0.342- 1 1.10 33 0.251 0.544 0.148- 17 0.98 34 0.257 0.375 0.335- 2 1.10 35 0.294 0.379 0.243- 2 1.10 36 0.235 0.380 0.225- 2 1.10 37 0.105 0.463 0.169- 3 1.10 38 0.116 0.439 0.282- 3 1.10 39 0.154 0.417 0.196- 3 1.10 40 0.170 0.585 0.100- 19 0.97 41 0.100 0.585 0.290- 20 0.97 42 0.372 0.560 0.262- 9 1.49 43 0.355 0.599 0.414- 9 1.49 44 0.469 0.423 0.406- 10 1.50 45 0.447 0.458 0.256- 10 1.49 46 0.339 0.374 0.437- 11 1.49 47 0.409 0.389 0.516- 11 1.49 48 0.309 0.477 0.551- 26 1.02 49 0.357 0.491 0.606- 26 1.02 50 0.490 0.570 0.313- 27 1.02 51 0.473 0.577 0.419- 27 1.02 52 0.646 0.640 0.568- 4 1.10 53 0.684 0.619 0.482- 4 1.10 54 0.620 0.625 0.315- 21 0.98 55 0.554 0.570 0.568- 5 1.10 56 0.531 0.543 0.464- 5 1.10 57 0.539 0.630 0.485- 5 1.10 58 0.599 0.826 0.465- 6 1.10 59 0.602 0.781 0.567- 6 1.10 60 0.568 0.751 0.479- 6 1.10 61 0.651 0.751 0.301- 23 0.97 62 0.696 0.801 0.510- 24 0.97 63 0.652 0.417 0.346- 14 1.50 64 0.680 0.401 0.498- 14 1.49 65 0.534 0.288 0.405- 15 1.49 66 0.568 0.363 0.293- 15 1.49 67 0.534 0.416 0.574- 16 1.49 68 0.554 0.297 0.579- 16 1.49 69 0.613 0.433 0.669- 29 1.02 70 0.633 0.356 0.668- 29 1.02 71 0.636 0.269 0.291- 30 1.02 72 0.620 0.220 0.377- 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) 0.210250760 0.527747530 0.318202500 0.262216330 0.397584490 0.269341760 0.132018040 0.456545040 0.219451740 0.649946040 0.638056390 0.494502970 0.553355270 0.580359120 0.495601700 0.600003530 0.775144640 0.494350090 0.264191620 0.490782120 0.276352050 0.163544790 0.536272740 0.237232160 0.355635100 0.539960660 0.352418460 0.444828040 0.475528360 0.353218930 0.369995430 0.422866050 0.476853400 0.610454400 0.574215500 0.446570190 0.647578690 0.724693240 0.449635490 0.640765860 0.421598640 0.442948750 0.575872780 0.320207670 0.372556290 0.570776160 0.366111880 0.567590000 0.276815350 0.523995270 0.178611960 0.304136100 0.511049690 0.347370820 0.188048280 0.562065580 0.142928270 0.128199480 0.597440050 0.264061850 0.608186850 0.582494350 0.336921270 0.630138930 0.499458030 0.470839200 0.643258040 0.713960510 0.339183750 0.695224140 0.766049720 0.465311780 0.390381780 0.477052950 0.394053310 0.340882440 0.460699910 0.562259250 0.466797940 0.555259630 0.359402620 0.595429710 0.369403150 0.461063190 0.605969670 0.384861580 0.654518850 0.610924200 0.257510990 0.335295170 0.198632270 0.499154800 0.376709330 0.218064710 0.578586220 0.342404550 0.251233320 0.543982350 0.147870980 0.257060800 0.374650340 0.335229630 0.293942330 0.378611890 0.242544410 0.235440540 0.380488200 0.224629400 0.105495820 0.462706000 0.169403000 0.116485190 0.438779750 0.281622380 0.154425800 0.416746150 0.195825220 0.169570780 0.585177170 0.099688030 0.099822610 0.585062930 0.290169540 0.372033640 0.559948220 0.262484510 0.354503950 0.598845180 0.413508610 0.468839980 0.423099220 0.405837030 0.446929870 0.458202390 0.256403070 0.338510230 0.373696710 0.436594330 0.409462860 0.388631750 0.516170040 0.309259280 0.477159740 0.551325810 0.356906110 0.491064080 0.606291500 0.489660390 0.570176610 0.313346240 0.472616480 0.577386580 0.419365020 0.645806380 0.639596830 0.567578870 0.684006590 0.619232040 0.482043080 0.620487150 0.624857670 0.315118890 0.553534520 0.570385960 0.567743530 0.531276780 0.543414600 0.463822960 0.538932900 0.630334900 0.484779760 0.599257500 0.825582930 0.464978450 0.602068160 0.780668790 0.567281250 0.567941580 0.750976600 0.479149830 0.651309640 0.751335850 0.301230550 0.695553810 0.801100080 0.509928070 0.652311970 0.416533000 0.346216930 0.679943110 0.401213260 0.497732450 0.534103770 0.288171830 0.405446440 0.567717040 0.363056900 0.292978750 0.533587160 0.415501750 0.573749020 0.553553600 0.296709550 0.579275230 0.612555700 0.433452620 0.669481560 0.632983550 0.355752520 0.667608550 0.635543990 0.268560540 0.291047690 0.620480240 0.219732970 0.376545870 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) 0.21025076 0.52774753 0.31820250 0.26221633 0.39758449 0.26934176 0.13201804 0.45654504 0.21945174 0.64994604 0.63805639 0.49450297 0.55335527 0.58035912 0.49560170 0.60000353 0.77514464 0.49435009 0.26419162 0.49078212 0.27635205 0.16354479 0.53627274 0.23723216 0.35563510 0.53996066 0.35241846 0.44482804 0.47552836 0.35321893 0.36999543 0.42286605 0.47685340 0.61045440 0.57421550 0.44657019 0.64757869 0.72469324 0.44963549 0.64076586 0.42159864 0.44294875 0.57587278 0.32020767 0.37255629 0.57077616 0.36611188 0.56759000 0.27681535 0.52399527 0.17861196 0.30413610 0.51104969 0.34737082 0.18804828 0.56206558 0.14292827 0.12819948 0.59744005 0.26406185 0.60818685 0.58249435 0.33692127 0.63013893 0.49945803 0.47083920 0.64325804 0.71396051 0.33918375 0.69522414 0.76604972 0.46531178 0.39038178 0.47705295 0.39405331 0.34088244 0.46069991 0.56225925 0.46679794 0.55525963 0.35940262 0.59542971 0.36940315 0.46106319 0.60596967 0.38486158 0.65451885 0.61092420 0.25751099 0.33529517 0.19863227 0.49915480 0.37670933 0.21806471 0.57858622 0.34240455 0.25123332 0.54398235 0.14787098 0.25706080 0.37465034 0.33522963 0.29394233 0.37861189 0.24254441 0.23544054 0.38048820 0.22462940 0.10549582 0.46270600 0.16940300 0.11648519 0.43877975 0.28162238 0.15442580 0.41674615 0.19582522 0.16957078 0.58517717 0.09968803 0.09982261 0.58506293 0.29016954 0.37203364 0.55994822 0.26248451 0.35450395 0.59884518 0.41350861 0.46883998 0.42309922 0.40583703 0.44692987 0.45820239 0.25640307 0.33851023 0.37369671 0.43659433 0.40946286 0.38863175 0.51617004 0.30925928 0.47715974 0.55132581 0.35690611 0.49106408 0.60629150 0.48966039 0.57017661 0.31334624 0.47261648 0.57738658 0.41936502 0.64580638 0.63959683 0.56757887 0.68400659 0.61923204 0.48204308 0.62048715 0.62485767 0.31511889 0.55353452 0.57038596 0.56774353 0.53127678 0.54341460 0.46382296 0.53893290 0.63033490 0.48477976 0.59925750 0.82558293 0.46497845 0.60206816 0.78066879 0.56728125 0.56794158 0.75097660 0.47914983 0.65130964 0.75133585 0.30123055 0.69555381 0.80110008 0.50992807 0.65231197 0.41653300 0.34621693 0.67994311 0.40121326 0.49773245 0.53410377 0.28817183 0.40544644 0.56771704 0.36305690 0.29297875 0.53358716 0.41550175 0.57374902 0.55355360 0.29670955 0.57927523 0.61255570 0.43345262 0.66948156 0.63298355 0.35575252 0.66760855 0.63554399 0.26856054 0.29104769 0.62048024 0.21973297 0.37654587 position of ions in cartesian coordinates (Angst): 6.30752280 10.55495060 4.77303750 7.86648990 7.95168980 4.04012640 3.96054120 9.13090080 3.29177610 19.49838120 12.76112780 7.41754455 16.60065810 11.60718240 7.43402550 18.00010590 15.50289280 7.41525135 7.92574860 9.81564240 4.14528075 4.90634370 10.72545480 3.55848240 10.66905300 10.79921320 5.28627690 13.34484120 9.51056720 5.29828395 11.09986290 8.45732100 7.15280100 18.31363200 11.48431000 6.69855285 19.42736070 14.49386480 6.74453235 19.22297580 8.43197280 6.64423125 17.27618340 6.40415340 5.58834435 17.12328480 7.32223760 8.51385000 8.30446050 10.47990540 2.67917940 9.12408300 10.22099380 5.21056230 5.64144840 11.24131160 2.14392405 3.84598440 11.94880100 3.96092775 18.24560550 11.64988700 5.05381905 18.90416790 9.98916060 7.06258800 19.29774120 14.27921020 5.08775625 20.85672420 15.32099440 6.97967670 11.71145340 9.54105900 5.91079965 10.22647320 9.21399820 8.43388875 14.00393820 11.10519260 5.39103930 17.86289130 7.38806300 6.91594785 18.17909010 7.69723160 9.81778275 18.32772600 5.15021980 5.02942755 5.95896810 9.98309600 5.65063995 6.54194130 11.57172440 5.13606825 7.53699960 10.87964700 2.21806470 7.71182400 7.49300680 5.02844445 8.81826990 7.57223780 3.63816615 7.06321620 7.60976400 3.36944100 3.16487460 9.25412000 2.54104500 3.49455570 8.77559500 4.22433570 4.63277400 8.33492300 2.93737830 5.08712340 11.70354340 1.49532045 2.99467830 11.70125860 4.35254310 11.16100920 11.19896440 3.93726765 10.63511850 11.97690360 6.20262915 14.06519940 8.46198440 6.08755545 13.40789610 9.16404780 3.84604605 10.15530690 7.47393420 6.54891495 12.28388580 7.77263500 7.74255060 9.27777840 9.54319480 8.26988715 10.70718330 9.82128160 9.09437250 14.68981170 11.40353220 4.70019360 14.17849440 11.54773160 6.29047530 19.37419140 12.79193660 8.51368305 20.52019770 12.38464080 7.23064620 18.61461450 12.49715340 4.72678335 16.60603560 11.40771920 8.51615295 15.93830340 10.86829200 6.95734440 16.16798700 12.60669800 7.27169640 17.97772500 16.51165860 6.97467675 18.06204480 15.61337580 8.50921875 17.03824740 15.01953200 7.18724745 19.53928920 15.02671700 4.51845825 20.86661430 16.02200160 7.64892105 19.56935910 8.33066000 5.19325395 20.39829330 8.02426520 7.46598675 16.02311310 5.76343660 6.08169660 17.03151120 7.26113800 4.39468125 16.00761480 8.31003500 8.60623530 16.60660800 5.93419100 8.68912845 18.37667100 8.66905240 10.04222340 18.98950650 7.11505040 10.01412825 19.06631970 5.37121080 4.36571535 18.61440720 4.39465940 5.64818805 -------------------------------------------------------------------------------------------------------- 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 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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 2383 Maximum index for augmentation-charges 1428 (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) : 0.1449463E+04 (-0.4419886E+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 = 14403.61257201 -Hartree energ DENC = -19921.75338601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93474356 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00970534 eigenvalues EBANDS = -1102.19077496 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.46281213 eV energy without entropy = 1449.45310679 energy(sigma->0) = 1449.45957701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224066E+04 (-0.1149589E+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 = 14403.61257201 -Hartree energ DENC = -19921.75338601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93474356 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05500458 eigenvalues EBANDS = -2326.30172621 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 225.39716012 eV energy without entropy = 225.34215554 energy(sigma->0) = 225.37882526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5876661E+03 (-0.5843182E+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 = 14403.61257201 -Hartree energ DENC = -19921.75338601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93474356 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02186851 eigenvalues EBANDS = -2913.93464985 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.26889959 eV energy without entropy = -362.29076811 energy(sigma->0) = -362.27618910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7098878E+02 (-0.7073612E+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 = 14403.61257201 -Hartree energ DENC = -19921.75338601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93474356 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03927018 eigenvalues EBANDS = -2984.94082809 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.25767617 eV energy without entropy = -433.29694634 energy(sigma->0) = -433.27076622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1597135E+01 (-0.1594479E+01) number of electron 184.0000106 magnetization augmentation part 8.2840457 magnetization Broyden mixing: rms(total) = 0.42588E+01 rms(broyden)= 0.42564E+01 rms(prec ) = 0.44187E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.61257201 -Hartree energ DENC = -19921.75338601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93474356 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03951259 eigenvalues EBANDS = -2986.53820532 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.85481099 eV energy without entropy = -434.89432358 energy(sigma->0) = -434.86798185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4584721E+02 (-0.1475586E+02) number of electron 184.0000088 magnetization augmentation part 6.3915884 magnetization Broyden mixing: rms(total) = 0.20790E+01 rms(broyden)= 0.20783E+01 rms(prec ) = 0.21174E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1511 1.1511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.61257201 -Hartree energ DENC = -20349.94865232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.20599125 PAW double counting = 10119.75692627 -9974.26166846 entropy T*S EENTRO = 0.04948899 eigenvalues EBANDS = -2532.66396003 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.00759669 eV energy without entropy = -389.05708568 energy(sigma->0) = -389.02409302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3444118E+01 (-0.1354092E+01) number of electron 184.0000086 magnetization augmentation part 6.1001771 magnetization Broyden mixing: rms(total) = 0.10398E+01 rms(broyden)= 0.10395E+01 rms(prec ) = 0.10650E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2865 1.2865 1.2865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.61257201 -Hartree energ DENC = -20492.80454458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.39376414 PAW double counting = 15011.00421967 -14866.22955273 entropy T*S EENTRO = 0.02836265 eigenvalues EBANDS = -2393.81000573 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.56347896 eV energy without entropy = -385.59184161 energy(sigma->0) = -385.57293318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1460011E+01 (-0.2248326E+00) number of electron 184.0000087 magnetization augmentation part 6.1955613 magnetization Broyden mixing: rms(total) = 0.43538E+00 rms(broyden)= 0.43531E+00 rms(prec ) = 0.45469E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4726 2.2706 1.0736 1.0736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.61257201 -Hartree energ DENC = -20566.16985296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.36238217 PAW double counting = 17222.72812561 -17078.16482748 entropy T*S EENTRO = 0.03544439 eigenvalues EBANDS = -2322.74901723 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.10346788 eV energy without entropy = -384.13891228 energy(sigma->0) = -384.11528268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5411605E+00 (-0.1652480E+00) number of electron 184.0000087 magnetization augmentation part 6.1683661 magnetization Broyden mixing: rms(total) = 0.13109E+00 rms(broyden)= 0.13094E+00 rms(prec ) = 0.14932E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3165 2.2881 1.1085 0.9346 0.9346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.61257201 -Hartree energ DENC = -20648.81495536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.53929956 PAW double counting = 18912.34249286 -18768.08663042 entropy T*S EENTRO = 0.01856761 eigenvalues EBANDS = -2243.41535920 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.56230735 eV energy without entropy = -383.58087496 energy(sigma->0) = -383.56849655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.7956105E-01 (-0.1710407E-01) number of electron 184.0000087 magnetization augmentation part 6.1596822 magnetization Broyden mixing: rms(total) = 0.91787E-01 rms(broyden)= 0.91730E-01 rms(prec ) = 0.10842E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2756 2.2925 1.1707 0.9853 0.9647 0.9647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.61257201 -Hartree energ DENC = -20665.94993385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.98067075 PAW double counting = 18974.61823120 -18830.33239744 entropy T*S EENTRO = 0.03613299 eigenvalues EBANDS = -2226.68972757 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48274630 eV energy without entropy = -383.51887930 energy(sigma->0) = -383.49479064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3338365E-01 (-0.8936874E-02) number of electron 184.0000086 magnetization augmentation part 6.1574446 magnetization Broyden mixing: rms(total) = 0.67221E-01 rms(broyden)= 0.67089E-01 rms(prec ) = 0.82576E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2464 2.1622 1.6752 1.0509 1.0509 0.7697 0.7697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.61257201 -Hartree energ DENC = -20679.89905034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.25579222 PAW double counting = 18994.10712482 -18849.77717651 entropy T*S EENTRO = 0.04367835 eigenvalues EBANDS = -2213.03400880 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44936265 eV energy without entropy = -383.49304101 energy(sigma->0) = -383.46392210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1742183E-01 (-0.1978564E-02) number of electron 184.0000087 magnetization augmentation part 6.1539788 magnetization Broyden mixing: rms(total) = 0.67413E-01 rms(broyden)= 0.67202E-01 rms(prec ) = 0.81230E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1735 2.1901 1.6932 1.0024 1.0024 0.9645 0.9645 0.3975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.61257201 -Hartree energ DENC = -20694.55739154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.50341893 PAW double counting = 18974.44236873 -18830.06608509 entropy T*S EENTRO = 0.04601346 eigenvalues EBANDS = -2198.65454292 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43194082 eV energy without entropy = -383.47795428 energy(sigma->0) = -383.44727864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.6768242E-02 (-0.1046794E-01) number of electron 184.0000086 magnetization augmentation part 6.1507151 magnetization Broyden mixing: rms(total) = 0.69525E-01 rms(broyden)= 0.69296E-01 rms(prec ) = 0.82724E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1873 2.3053 2.3053 1.1405 1.1405 0.9415 0.6995 0.6995 0.2662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.61257201 -Hartree energ DENC = -20702.52512207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.64981888 PAW double counting = 18977.68344556 -18833.29382169 entropy T*S EENTRO = 0.04619044 eigenvalues EBANDS = -2190.83996131 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42517258 eV energy without entropy = -383.47136302 energy(sigma->0) = -383.44056939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.8204055E-02 (-0.9405371E-02) number of electron 184.0000086 magnetization augmentation part 6.1531008 magnetization Broyden mixing: rms(total) = 0.66290E-01 rms(broyden)= 0.65976E-01 rms(prec ) = 0.75350E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2114 2.6659 2.6659 1.0899 1.0899 0.9374 0.9056 0.9056 0.3763 0.2661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.61257201 -Hartree energ DENC = -20717.45409790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.86703401 PAW double counting = 18958.47150685 -18814.04178565 entropy T*S EENTRO = 0.04785094 eigenvalues EBANDS = -2176.16175438 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41696852 eV energy without entropy = -383.46481946 energy(sigma->0) = -383.43291883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5750979E-02 (-0.2504808E-02) number of electron 184.0000087 magnetization augmentation part 6.1508452 magnetization Broyden mixing: rms(total) = 0.26895E-01 rms(broyden)= 0.26723E-01 rms(prec ) = 0.34098E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2139 3.2369 2.5185 0.9358 0.9358 1.0656 1.0656 1.0174 0.7295 0.3171 0.3171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.61257201 -Hartree energ DENC = -20730.59187088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05347707 PAW double counting = 18939.04631678 -18794.59331977 entropy T*S EENTRO = 0.04704738 eigenvalues EBANDS = -2163.22714573 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41121754 eV energy without entropy = -383.45826493 energy(sigma->0) = -383.42690000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4957225E-02 (-0.6921207E-03) number of electron 184.0000087 magnetization augmentation part 6.1490591 magnetization Broyden mixing: rms(total) = 0.14832E-01 rms(broyden)= 0.14802E-01 rms(prec ) = 0.20503E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2471 3.5324 2.4814 1.2833 1.2833 0.8950 0.8950 0.9863 0.9863 0.7435 0.3250 0.3060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.61257201 -Hartree energ DENC = -20739.44458343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15467869 PAW double counting = 18925.52637201 -18781.06528102 entropy T*S EENTRO = 0.04762525 eigenvalues EBANDS = -2154.48926387 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41617477 eV energy without entropy = -383.46380002 energy(sigma->0) = -383.43204985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1149449E-01 (-0.8575505E-03) number of electron 184.0000086 magnetization augmentation part 6.1477096 magnetization Broyden mixing: rms(total) = 0.27189E-01 rms(broyden)= 0.27088E-01 rms(prec ) = 0.30916E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2160 3.6024 2.4777 1.2809 1.2809 0.9365 0.9365 1.0751 0.8529 0.7583 0.7583 0.3334 0.2986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.61257201 -Hartree energ DENC = -20747.19054685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20679998 PAW double counting = 18915.04918377 -18770.58707967 entropy T*S EENTRO = 0.05045412 eigenvalues EBANDS = -2146.81075820 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42766925 eV energy without entropy = -383.47812338 energy(sigma->0) = -383.44448729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.4653643E-02 (-0.4493882E-03) number of electron 184.0000086 magnetization augmentation part 6.1481968 magnetization Broyden mixing: rms(total) = 0.11677E-01 rms(broyden)= 0.11657E-01 rms(prec ) = 0.14580E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2638 3.9597 2.5127 1.5823 1.3317 1.0179 1.0179 1.0196 1.0196 0.8055 0.8055 0.7266 0.3302 0.3006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.61257201 -Hartree energ DENC = -20749.96017304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21714376 PAW double counting = 18914.03513725 -18769.57197926 entropy T*S EENTRO = 0.05109428 eigenvalues EBANDS = -2144.05782350 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43232290 eV energy without entropy = -383.48341717 energy(sigma->0) = -383.44935432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7530866E-02 (-0.3698202E-03) number of electron 184.0000086 magnetization augmentation part 6.1480156 magnetization Broyden mixing: rms(total) = 0.16844E-01 rms(broyden)= 0.16820E-01 rms(prec ) = 0.18937E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2510 4.3109 2.5004 2.1784 1.1026 1.0204 1.0204 0.9114 0.9114 0.8158 0.8158 0.6478 0.6478 0.3316 0.2997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.61257201 -Hartree energ DENC = -20753.87982261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23020693 PAW double counting = 18910.53787691 -18766.07319867 entropy T*S EENTRO = 0.04973252 eigenvalues EBANDS = -2140.15892644 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43985376 eV energy without entropy = -383.48958628 energy(sigma->0) = -383.45643127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1783101E-02 (-0.8615170E-04) number of electron 184.0000087 magnetization augmentation part 6.1481947 magnetization Broyden mixing: rms(total) = 0.87642E-02 rms(broyden)= 0.87548E-02 rms(prec ) = 0.10279E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3249 5.2436 2.6852 2.4639 0.9398 0.9398 1.1895 1.0481 1.0481 0.8655 0.8655 0.7224 0.7224 0.5088 0.3312 0.3000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.61257201 -Hartree energ DENC = -20755.64894923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24154845 PAW double counting = 18909.38148842 -18764.91667119 entropy T*S EENTRO = 0.05034436 eigenvalues EBANDS = -2138.40367527 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44163686 eV energy without entropy = -383.49198123 energy(sigma->0) = -383.45841832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5029991E-02 (-0.7562626E-04) number of electron 184.0000087 magnetization augmentation part 6.1480466 magnetization Broyden mixing: rms(total) = 0.36449E-02 rms(broyden)= 0.36156E-02 rms(prec ) = 0.48608E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3591 5.7162 2.7882 2.4168 0.9708 0.9708 1.3036 1.1615 1.1615 0.8712 0.8712 0.9577 0.6621 0.6313 0.6313 0.3311 0.3000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.61257201 -Hartree energ DENC = -20758.09846413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25019069 PAW double counting = 18910.18427781 -18765.71923645 entropy T*S EENTRO = 0.05048534 eigenvalues EBANDS = -2135.96819772 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44666685 eV energy without entropy = -383.49715219 energy(sigma->0) = -383.46349530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5063514E-02 (-0.2885767E-04) number of electron 184.0000087 magnetization augmentation part 6.1483115 magnetization Broyden mixing: rms(total) = 0.37670E-02 rms(broyden)= 0.37604E-02 rms(prec ) = 0.46446E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4204 6.3564 3.0893 2.4321 1.8479 0.9637 0.9637 1.2457 0.9818 0.9818 0.9897 0.8166 0.8166 0.7360 0.7360 0.5577 0.3311 0.3000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.61257201 -Hartree energ DENC = -20759.12345807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24525495 PAW double counting = 18912.01777154 -18767.55134834 entropy T*S EENTRO = 0.05051317 eigenvalues EBANDS = -2134.94474122 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45173037 eV energy without entropy = -383.50224354 energy(sigma->0) = -383.46856809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5701055E-02 (-0.3941738E-04) number of electron 184.0000087 magnetization augmentation part 6.1478984 magnetization Broyden mixing: rms(total) = 0.32303E-02 rms(broyden)= 0.32235E-02 rms(prec ) = 0.36759E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4580 6.8219 3.3269 2.2500 2.2500 1.2467 1.2467 0.9501 0.9501 1.0178 1.0178 0.8621 0.8621 0.8189 0.7162 0.7162 0.5590 0.3311 0.3000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.61257201 -Hartree energ DENC = -20760.12663764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24167520 PAW double counting = 18916.90050516 -18772.43411728 entropy T*S EENTRO = 0.05021970 eigenvalues EBANDS = -2133.94335416 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45743142 eV energy without entropy = -383.50765112 energy(sigma->0) = -383.47417132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2444149E-02 (-0.1295791E-04) number of electron 184.0000087 magnetization augmentation part 6.1479638 magnetization Broyden mixing: rms(total) = 0.17418E-02 rms(broyden)= 0.17354E-02 rms(prec ) = 0.20628E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4995 7.2531 3.7589 2.4420 2.4420 0.9415 0.9415 1.2121 1.2121 1.0743 1.0743 1.0137 0.8413 0.8413 0.8230 0.7153 0.7153 0.3000 0.3311 0.5581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.61257201 -Hartree energ DENC = -20760.42200843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23655674 PAW double counting = 18917.44123071 -18772.97401202 entropy T*S EENTRO = 0.05028256 eigenvalues EBANDS = -2133.64620274 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45987557 eV energy without entropy = -383.51015813 energy(sigma->0) = -383.47663643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1609933E-02 (-0.9988323E-05) number of electron 184.0000087 magnetization augmentation part 6.1479583 magnetization Broyden mixing: rms(total) = 0.15622E-02 rms(broyden)= 0.15587E-02 rms(prec ) = 0.17673E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5171 7.6271 3.7888 2.5448 2.5448 1.5227 0.9443 0.9443 1.2020 1.0434 1.0434 0.9036 0.9036 0.9388 0.9388 0.8573 0.7025 0.7025 0.3000 0.3311 0.5574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.61257201 -Hartree energ DENC = -20760.62232381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23406209 PAW double counting = 18917.88912596 -18773.42181280 entropy T*S EENTRO = 0.05039052 eigenvalues EBANDS = -2133.44520508 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46148550 eV energy without entropy = -383.51187603 energy(sigma->0) = -383.47828235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.6750111E-03 (-0.2696871E-05) number of electron 184.0000087 magnetization augmentation part 6.1478400 magnetization Broyden mixing: rms(total) = 0.12074E-02 rms(broyden)= 0.12030E-02 rms(prec ) = 0.13586E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5840 7.9134 4.6974 2.6489 2.6489 1.9952 0.9268 0.9268 1.2397 1.0778 1.0778 0.8751 0.8751 0.9702 0.9702 0.8933 0.8933 0.7225 0.7225 0.3000 0.3311 0.5584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.61257201 -Hartree energ DENC = -20760.71962954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23363433 PAW double counting = 18916.99071352 -18772.52343334 entropy T*S EENTRO = 0.05034687 eigenvalues EBANDS = -2133.34806996 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46216052 eV energy without entropy = -383.51250739 energy(sigma->0) = -383.47894281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.6907233E-03 (-0.3789196E-05) number of electron 184.0000087 magnetization augmentation part 6.1478389 magnetization Broyden mixing: rms(total) = 0.10121E-02 rms(broyden)= 0.10104E-02 rms(prec ) = 0.11287E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5769 8.0867 5.0008 2.6144 2.6144 2.0624 0.9296 0.9296 1.2231 1.2231 1.0709 1.0709 0.9550 0.9550 0.8532 0.8532 0.8194 0.8194 0.7110 0.7110 0.3000 0.3311 0.5582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.61257201 -Hartree energ DENC = -20760.75747315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23217539 PAW double counting = 18916.97492785 -18772.50790591 entropy T*S EENTRO = 0.05031788 eigenvalues EBANDS = -2133.30917091 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46285124 eV energy without entropy = -383.51316912 energy(sigma->0) = -383.47962387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1212756E-03 (-0.4679382E-06) number of electron 184.0000087 magnetization augmentation part 6.1478512 magnetization Broyden mixing: rms(total) = 0.41772E-03 rms(broyden)= 0.41498E-03 rms(prec ) = 0.48845E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5710 8.1786 5.0594 2.6493 2.6493 1.7402 1.7402 0.9178 0.9178 0.9853 0.9853 1.1225 1.1225 1.0718 0.8486 0.8486 0.9063 0.9063 0.8633 0.7147 0.7147 0.3000 0.3311 0.5585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.61257201 -Hartree energ DENC = -20760.78718169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23218178 PAW double counting = 18917.07531131 -18772.60831759 entropy T*S EENTRO = 0.05031235 eigenvalues EBANDS = -2133.27955629 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46297251 eV energy without entropy = -383.51328486 energy(sigma->0) = -383.47974330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1180928E-03 (-0.4273363E-06) number of electron 184.0000087 magnetization augmentation part 6.1478666 magnetization Broyden mixing: rms(total) = 0.56986E-03 rms(broyden)= 0.56941E-03 rms(prec ) = 0.63759E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6157 8.3716 5.4429 2.9661 2.4460 2.1561 2.1561 0.9251 0.9251 1.0066 1.0066 1.1295 1.1295 1.1090 0.8587 0.8587 0.9632 0.9632 0.8728 0.8728 0.7136 0.7136 0.3000 0.3311 0.5583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.61257201 -Hartree energ DENC = -20760.80509971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23190837 PAW double counting = 18916.81630325 -18772.34922564 entropy T*S EENTRO = 0.05029711 eigenvalues EBANDS = -2133.26155159 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46309061 eV energy without entropy = -383.51338771 energy(sigma->0) = -383.47985631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1266269E-03 (-0.7856656E-06) number of electron 184.0000087 magnetization augmentation part 6.1478846 magnetization Broyden mixing: rms(total) = 0.27697E-03 rms(broyden)= 0.27374E-03 rms(prec ) = 0.31489E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6192 8.4602 5.5912 3.2717 2.6409 2.4767 1.7193 0.9249 0.9249 1.0435 1.0435 1.0850 1.0850 1.1401 1.1401 0.8614 0.8614 0.9079 0.9079 0.9391 0.8402 0.7127 0.7127 0.3000 0.3311 0.5582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.61257201 -Hartree energ DENC = -20760.82993920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23200466 PAW double counting = 18916.65270518 -18772.18561887 entropy T*S EENTRO = 0.05035516 eigenvalues EBANDS = -2133.23700177 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46321723 eV energy without entropy = -383.51357240 energy(sigma->0) = -383.48000229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3805496E-04 (-0.1759985E-06) number of electron 184.0000087 magnetization augmentation part 6.1478789 magnetization Broyden mixing: rms(total) = 0.19728E-03 rms(broyden)= 0.19696E-03 rms(prec ) = 0.22365E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6326 8.5516 5.8904 3.3926 2.5074 2.5074 1.5593 1.5593 1.3180 1.3180 0.9255 0.9255 1.0669 1.0669 1.0101 1.0101 1.0156 0.8585 0.8585 0.8737 0.8737 0.3000 0.3311 0.7131 0.7131 0.7419 0.5582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.61257201 -Hartree energ DENC = -20760.84263910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23207588 PAW double counting = 18916.57355728 -18772.10648958 entropy T*S EENTRO = 0.05034797 eigenvalues EBANDS = -2133.22438534 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46325529 eV energy without entropy = -383.51360325 energy(sigma->0) = -383.48003794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2244484E-04 (-0.7693715E-07) number of electron 184.0000087 magnetization augmentation part 6.1478739 magnetization Broyden mixing: rms(total) = 0.85740E-04 rms(broyden)= 0.85112E-04 rms(prec ) = 0.10250E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6654 8.7440 6.2131 3.9032 2.5040 2.5040 1.7803 1.7803 1.1771 1.1771 0.9255 0.9255 1.3269 1.0384 1.0384 1.1075 1.1075 0.8574 0.8574 0.8773 0.8773 0.8140 0.8140 0.7134 0.7134 0.3000 0.3311 0.5582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.61257201 -Hartree energ DENC = -20760.84754391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23214105 PAW double counting = 18916.68706817 -18772.22001577 entropy T*S EENTRO = 0.05033350 eigenvalues EBANDS = -2133.21953838 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46327773 eV energy without entropy = -383.51361124 energy(sigma->0) = -383.48005557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1852979E-04 (-0.6116596E-07) number of electron 184.0000087 magnetization augmentation part 6.1478678 magnetization Broyden mixing: rms(total) = 0.64436E-04 rms(broyden)= 0.64341E-04 rms(prec ) = 0.76315E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6630 8.7930 6.4000 4.0154 2.4795 2.4795 2.1190 1.3828 1.3828 1.3877 1.3877 0.9258 0.9258 1.0492 1.0492 1.0731 1.0731 0.8586 0.8586 0.3000 0.3311 0.9400 0.8625 0.8625 0.7136 0.7136 0.8207 0.8207 0.5582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.61257201 -Hartree energ DENC = -20760.85355739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23216376 PAW double counting = 18916.71446119 -18772.24739915 entropy T*S EENTRO = 0.05033679 eigenvalues EBANDS = -2133.21357907 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46329626 eV energy without entropy = -383.51363305 energy(sigma->0) = -383.48007519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7063176E-05 (-0.2828464E-07) number of electron 184.0000087 magnetization augmentation part 6.1478678 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.61257201 -Hartree energ DENC = -20760.85397793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23210022 PAW double counting = 18916.70634688 -18772.23927752 entropy T*S EENTRO = 0.05033977 eigenvalues EBANDS = -2133.21311236 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46330333 eV energy without entropy = -383.51364310 energy(sigma->0) = -383.48008325 -------------------------------------------------------------------------------------------------------- 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 -57.5852 2 -57.4253 3 -57.9653 4 -57.6582 5 -57.5699 6 -58.0289 7 -93.0686 8 -93.5221 9 -93.0530 10 -92.7938 11 -92.7672 12 -93.1914 13 -93.5830 14 -93.1306 15 -92.8159 16 -92.7789 17 -79.3703 18 -79.7125 19 -80.4290 20 -80.2456 21 -79.5265 22 -79.8157 23 -80.5104 24 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0.032 -0.006 -3.069 1.327 -0.078 -0.160 0.036 -0.008 -0.018 0.004 0.103 -0.078 1.590 -0.000 -0.004 0.137 -0.003 0.005 0.204 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.038 0.036 -0.004 0.001 1.598 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -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 5001.16782 3982.02040 5420.41153 646.02102 -455.68941 1355.01044 Hartree 6977.56342 6117.20556 7666.08514 546.04980 -383.47752 1303.40308 E(xc) -723.81467 -724.12293 -723.90625 0.27622 -0.29754 -0.05767 Local -13970.31606-12088.38004-15053.66440 -1184.26556 817.42008 -2660.19424 n-local -65.33504 -62.98144 -64.73181 -0.03065 -0.28068 -1.21258 augment 10.95345 10.20338 10.07673 -0.35952 1.46734 -0.05864 Kinetic 2746.15297 2742.16539 2721.87599 -7.46515 20.84022 3.50789 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.8653511 -11.1269321 -11.0903312 0.2261685 -0.0175126 0.3982828 in kB -1.9342466 -1.9808132 -1.9742975 0.0402624 -0.0031176 0.0709022 external PRESSURE = -1.9631191 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 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0.405E-12 -.156E-12 0.547E-12 -.396E+02 0.587E+02 0.316E+02 -.859E-03 -.308E-03 -.318E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.30752 10.55495 4.77304 -0.003621 0.003304 0.000945 7.86649 7.95169 4.04013 -0.005678 0.008651 -0.002383 3.96054 9.13090 3.29178 -0.003293 0.003466 0.003525 19.49838 12.76113 7.41754 0.003313 -0.009522 -0.007972 16.60066 11.60718 7.43403 0.055267 -0.023012 0.084136 18.00011 15.50289 7.41525 0.003643 0.012699 -0.003767 7.92575 9.81564 4.14528 -0.011497 -0.002590 0.004584 4.90634 10.72545 3.55848 0.001652 0.003463 -0.008387 10.66905 10.79921 5.28628 -0.002350 0.019536 0.005126 13.34484 9.51057 5.29828 -0.052969 0.002311 -0.032236 11.09986 8.45732 7.15280 -0.002547 -0.001138 0.008024 18.31363 11.48431 6.69855 0.024737 -0.003577 0.027174 19.42736 14.49386 6.74453 0.021955 0.010601 0.008162 19.22298 8.43197 6.64423 -0.001520 -0.012299 0.008502 17.27618 6.40415 5.58834 -0.004913 -0.007349 0.005596 17.12328 7.32224 8.51385 -0.004065 0.004103 -0.001249 8.30446 10.47991 2.67918 -0.016523 -0.019496 -0.007031 9.12408 10.22099 5.21056 0.008100 0.002444 -0.005389 5.64145 11.24131 2.14392 -0.000917 0.004295 -0.005843 3.84598 11.94880 3.96093 0.000196 -0.016297 0.010309 18.24561 11.64989 5.05382 -0.026234 -0.006833 -0.008316 18.90417 9.98916 7.06259 0.004566 0.026553 0.003769 19.29774 14.27921 5.08776 0.012418 -0.006613 -0.004849 20.85672 15.32099 6.97968 -0.021200 -0.001341 -0.002704 11.71145 9.54106 5.91080 0.013518 0.005489 -0.002615 10.22647 9.21400 8.43389 0.001290 -0.002192 0.000006 14.00394 11.10519 5.39104 -0.113159 -0.052924 -0.067716 17.86289 7.38806 6.91595 0.003334 0.007685 0.004099 18.17909 7.69723 9.81778 0.002105 0.003725 0.006423 18.32773 5.15022 5.02943 -0.000721 -0.006777 0.000537 5.95897 9.98310 5.65064 0.003299 0.000594 -0.009508 6.54194 11.57172 5.13607 0.005827 0.000031 -0.006226 7.53700 10.87965 2.21806 0.004577 0.000584 -0.004757 7.71182 7.49301 5.02844 -0.000252 -0.005335 -0.007812 8.81827 7.57224 3.63817 -0.001484 -0.009060 0.004800 7.06322 7.60976 3.36944 0.003126 0.001599 0.005949 3.16487 9.25412 2.54105 0.000063 0.004646 -0.001420 3.49456 8.77560 4.22434 -0.002785 0.001111 0.002985 4.63277 8.33492 2.93738 -0.000109 -0.002172 0.000058 5.08712 11.70354 1.49532 -0.000054 -0.001492 0.006025 2.99468 11.70126 4.35254 0.004696 -0.002739 0.000765 11.16101 11.19896 3.93727 -0.003339 -0.001318 0.015319 10.63512 11.97690 6.20263 0.001102 -0.011079 -0.009072 14.06520 8.46198 6.08756 0.003871 0.009437 -0.004165 13.40790 9.16405 3.84605 0.001585 -0.004325 0.011307 10.15531 7.47393 6.54891 0.003370 0.003252 -0.001471 12.28389 7.77264 7.74255 0.002553 -0.002170 -0.004759 9.27778 9.54319 8.26989 -0.000453 0.000606 0.000483 10.70718 9.82128 9.09437 -0.011584 -0.003227 -0.008166 14.68981 11.40353 4.70019 0.003814 0.004857 0.013750 14.17849 11.54773 6.29048 -0.057437 0.011711 -0.069246 19.37419 12.79194 8.51368 0.003921 -0.000127 0.000161 20.52020 12.38464 7.23065 -0.001676 0.011013 0.000389 18.61461 12.49715 4.72678 0.004838 0.010863 -0.006543 16.60604 11.40772 8.51615 0.010981 0.016652 0.012156 15.93830 10.86829 6.95734 0.122232 -0.002411 0.052027 16.16799 12.60670 7.27170 0.008885 0.012237 0.006895 17.97773 16.51166 6.97468 -0.000886 -0.001484 -0.001852 18.06204 15.61338 8.50922 -0.000910 0.001286 0.004109 17.03825 15.01953 7.18725 -0.004388 0.003393 0.000815 19.53929 15.02672 4.51846 0.003011 0.003567 -0.005962 20.86661 16.02200 7.64892 0.001006 -0.000092 -0.002330 19.56936 8.33066 5.19325 0.001467 0.003608 -0.001910 20.39829 8.02427 7.46599 0.007079 0.001780 0.005553 16.02311 5.76344 6.08170 0.005903 0.006012 -0.005943 17.03151 7.26114 4.39468 -0.002214 0.001642 -0.004233 16.00761 8.31003 8.60624 -0.003630 -0.002771 0.005825 16.60661 5.93419 8.68913 0.002953 -0.010695 -0.000592 18.37667 8.66905 10.04222 -0.000246 -0.002041 -0.003880 18.98951 7.11505 10.01413 0.005968 0.000695 0.004612 19.06632 5.37121 4.36572 -0.001054 0.002293 -0.007423 18.61441 4.39466 5.64819 -0.008514 0.002701 -0.007172 ----------------------------------------------------------------------------------- total drift: -0.013008 -0.008165 0.016705 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4633033272 eV energy without entropy= -383.5136431007 energy(sigma->0) = -383.48008325 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.671 1.493 0.013 2.177 5 0.673 1.506 0.017 2.196 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.317 1.947 9 0.677 0.960 0.265 1.903 10 0.678 0.983 0.238 1.899 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.961 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.914 15 0.679 0.981 0.236 1.896 16 0.679 0.980 0.237 1.896 17 1.244 2.949 0.010 4.203 18 1.236 2.970 0.005 4.211 19 1.241 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.203 22 1.234 2.977 0.005 4.216 23 1.242 2.953 0.010 4.205 24 1.245 2.943 0.010 4.199 25 0.974 2.194 0.006 3.174 26 0.963 2.234 0.014 3.212 27 0.964 2.236 0.014 3.214 28 0.975 2.195 0.006 3.176 29 0.961 2.241 0.014 3.217 30 0.964 2.232 0.014 3.210 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 0.154 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 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 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 0.165 50 0.160 0.004 0.000 0.164 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 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 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 0.152 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 0.152 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 0.165 -------------------------------------------------- tot 33.10 55.77 3.03 91.90 total amount of memory used by VASP MPI-rank0 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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): 715.200 User time (sec): 643.481 System time (sec): 71.719 Elapsed time (sec): 717.529 Maximum memory used (kb): 1305384. Average memory used (kb): N/A Minor page faults: 395618 Major page faults: 0 Voluntary context switches: 13061