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 00:07:31 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 36 1.10 35 1.10 7 1.87 3 0.132 0.457 0.220- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.650 0.638 0.494- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.554 0.580 0.496- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.600 0.775 0.494- 58 1.10 60 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 1.67 1 1.86 3 1.87 9 0.356 0.540 0.353- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.445 0.475 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 1.72 25 1.76 12 0.611 0.574 0.447- 22 1.65 21 1.66 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- 65 1.49 66 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 1.67 20 0.128 0.597 0.264- 41 0.97 8 1.67 21 0.608 0.583 0.337- 54 0.98 12 1.66 22 0.630 0.500 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 1.72 27 0.466 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 0.106 0.463 0.169- 3 1.10 38 0.117 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 0.263- 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 0.410 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 0.314- 27 1.02 51 0.472 0.577 0.418- 27 1.02 52 0.646 0.640 0.567- 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 0.571 0.568- 5 1.10 56 0.532 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 0.415 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 0.635 0.269 0.291- 30 1.02 72 0.620 0.220 0.376- 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) 0.210273030 0.527774950 0.318234210 0.262245570 0.397625180 0.269400950 0.132046940 0.456552260 0.219535660 0.649936440 0.638054450 0.494402090 0.553658190 0.580465360 0.496268480 0.599977840 0.775203760 0.494279080 0.264181720 0.490771800 0.276462510 0.163596490 0.536269630 0.237214340 0.355667010 0.540052070 0.352533000 0.444591340 0.475349380 0.352948700 0.370035440 0.422861050 0.476964860 0.610547200 0.574265890 0.446682670 0.647588060 0.724723070 0.449600300 0.640730610 0.421593590 0.442981080 0.575830190 0.320184800 0.372515800 0.570719660 0.366133100 0.567542520 0.276769460 0.523784420 0.178610740 0.304202600 0.511062100 0.347349420 0.188097550 0.562078700 0.142959270 0.128261780 0.597314270 0.264230860 0.608005750 0.582533260 0.336848230 0.630175310 0.499525630 0.470830320 0.643310860 0.713934310 0.339082250 0.695119590 0.766104610 0.465244360 0.390401400 0.477096100 0.394149740 0.340899530 0.460658210 0.562295010 0.466301970 0.555136420 0.358651940 0.595393080 0.369456000 0.461047010 0.605939090 0.384857500 0.654508930 0.610874910 0.257513130 0.335180270 0.198682220 0.499143720 0.376682420 0.218140030 0.578589860 0.342394840 0.251280380 0.543994600 0.147850030 0.257094030 0.374594140 0.335199960 0.293958720 0.378534640 0.242672770 0.235482400 0.380491240 0.224738800 0.105535240 0.462742540 0.169453060 0.116505710 0.438788100 0.281720240 0.154452450 0.416733910 0.195898660 0.169588190 0.585183910 0.099773820 0.099860490 0.585011240 0.290269650 0.372055770 0.559942730 0.262709280 0.354547440 0.598782150 0.413509230 0.468881210 0.423218610 0.405796950 0.446967060 0.458116450 0.256495880 0.338567740 0.373718840 0.436634800 0.409516540 0.388603800 0.516173850 0.309296930 0.477151580 0.551388860 0.356889420 0.491055220 0.606296260 0.489632920 0.570113940 0.313639180 0.472222150 0.577399520 0.418422910 0.645795440 0.639598290 0.567487450 0.683989020 0.619330380 0.481977470 0.620445180 0.624864260 0.315036890 0.553577450 0.570512970 0.568192650 0.531962760 0.543288700 0.464372920 0.539007860 0.630283930 0.484868050 0.599213640 0.825617950 0.464874710 0.602023880 0.780694140 0.567243870 0.567897320 0.751030060 0.479102760 0.651285470 0.751353150 0.301114130 0.695523660 0.801107040 0.509835720 0.652280010 0.416575730 0.346161320 0.679946620 0.401239860 0.497743380 0.534085530 0.288222090 0.405329200 0.567666870 0.363065340 0.292890640 0.533521910 0.415485440 0.573763760 0.553539440 0.296634720 0.579201740 0.612521640 0.433473680 0.669383230 0.632973550 0.355778500 0.667601030 0.635484370 0.268580860 0.290919110 0.620400520 0.219720120 0.376432060 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) 0.21027303 0.52777495 0.31823421 0.26224557 0.39762518 0.26940095 0.13204694 0.45655226 0.21953566 0.64993644 0.63805445 0.49440209 0.55365819 0.58046536 0.49626848 0.59997784 0.77520376 0.49427908 0.26418172 0.49077180 0.27646251 0.16359649 0.53626963 0.23721434 0.35566701 0.54005207 0.35253300 0.44459134 0.47534938 0.35294870 0.37003544 0.42286105 0.47696486 0.61054720 0.57426589 0.44668267 0.64758806 0.72472307 0.44960030 0.64073061 0.42159359 0.44298108 0.57583019 0.32018480 0.37251580 0.57071966 0.36613310 0.56754252 0.27676946 0.52378442 0.17861074 0.30420260 0.51106210 0.34734942 0.18809755 0.56207870 0.14295927 0.12826178 0.59731427 0.26423086 0.60800575 0.58253326 0.33684823 0.63017531 0.49952563 0.47083032 0.64331086 0.71393431 0.33908225 0.69511959 0.76610461 0.46524436 0.39040140 0.47709610 0.39414974 0.34089953 0.46065821 0.56229501 0.46630197 0.55513642 0.35865194 0.59539308 0.36945600 0.46104701 0.60593909 0.38485750 0.65450893 0.61087491 0.25751313 0.33518027 0.19868222 0.49914372 0.37668242 0.21814003 0.57858986 0.34239484 0.25128038 0.54399460 0.14785003 0.25709403 0.37459414 0.33519996 0.29395872 0.37853464 0.24267277 0.23548240 0.38049124 0.22473880 0.10553524 0.46274254 0.16945306 0.11650571 0.43878810 0.28172024 0.15445245 0.41673391 0.19589866 0.16958819 0.58518391 0.09977382 0.09986049 0.58501124 0.29026965 0.37205577 0.55994273 0.26270928 0.35454744 0.59878215 0.41350923 0.46888121 0.42321861 0.40579695 0.44696706 0.45811645 0.25649588 0.33856774 0.37371884 0.43663480 0.40951654 0.38860380 0.51617385 0.30929693 0.47715158 0.55138886 0.35688942 0.49105522 0.60629626 0.48963292 0.57011394 0.31363918 0.47222215 0.57739952 0.41842291 0.64579544 0.63959829 0.56748745 0.68398902 0.61933038 0.48197747 0.62044518 0.62486426 0.31503689 0.55357745 0.57051297 0.56819265 0.53196276 0.54328870 0.46437292 0.53900786 0.63028393 0.48486805 0.59921364 0.82561795 0.46487471 0.60202388 0.78069414 0.56724387 0.56789732 0.75103006 0.47910276 0.65128547 0.75135315 0.30111413 0.69552366 0.80110704 0.50983572 0.65228001 0.41657573 0.34616132 0.67994662 0.40123986 0.49774338 0.53408553 0.28822209 0.40532920 0.56766687 0.36306534 0.29289064 0.53352191 0.41548544 0.57376376 0.55353944 0.29663472 0.57920174 0.61252164 0.43347368 0.66938323 0.63297355 0.35577850 0.66760103 0.63548437 0.26858086 0.29091911 0.62040052 0.21972012 0.37643206 position of ions in cartesian coordinates (Angst): 6.30819090 10.55549900 4.77351315 7.86736710 7.95250360 4.04101425 3.96140820 9.13104520 3.29303490 19.49809320 12.76108900 7.41603135 16.60974570 11.60930720 7.44402720 17.99933520 15.50407520 7.41418620 7.92545160 9.81543600 4.14693765 4.90789470 10.72539260 3.55821510 10.67001030 10.80104140 5.28799500 13.33774020 9.50698760 5.29423050 11.10106320 8.45722100 7.15447290 18.31641600 11.48531780 6.70024005 19.42764180 14.49446140 6.74400450 19.22191830 8.43187180 6.64471620 17.27490570 6.40369600 5.58773700 17.12158980 7.32266200 8.51313780 8.30308380 10.47568840 2.67916110 9.12607800 10.22124200 5.21024130 5.64292650 11.24157400 2.14438905 3.84785340 11.94628540 3.96346290 18.24017250 11.65066520 5.05272345 18.90525930 9.99051260 7.06245480 19.29932580 14.27868620 5.08623375 20.85358770 15.32209220 6.97866540 11.71204200 9.54192200 5.91224610 10.22698590 9.21316420 8.43442515 13.98905910 11.10272840 5.37977910 17.86179240 7.38912000 6.91570515 18.17817270 7.69715000 9.81763395 18.32624730 5.15026260 5.02770405 5.96046660 9.98287440 5.65023630 6.54420090 11.57179720 5.13592260 7.53841140 10.87989200 2.21775045 7.71282090 7.49188280 5.02799940 8.81876160 7.57069280 3.64009155 7.06447200 7.60982480 3.37108200 3.16605720 9.25485080 2.54179590 3.49517130 8.77576200 4.22580360 4.63357350 8.33467820 2.93847990 5.08764570 11.70367820 1.49660730 2.99581470 11.70022480 4.35404475 11.16167310 11.19885460 3.94063920 10.63642320 11.97564300 6.20263845 14.06643630 8.46437220 6.08695425 13.40901180 9.16232900 3.84743820 10.15703220 7.47437680 6.54952200 12.28549620 7.77207600 7.74260775 9.27890790 9.54303160 8.27083290 10.70668260 9.82110440 9.09444390 14.68898760 11.40227880 4.70458770 14.16666450 11.54799040 6.27634365 19.37386320 12.79196580 8.51231175 20.51967060 12.38660760 7.22966205 18.61335540 12.49728520 4.72555335 16.60732350 11.41025940 8.52288975 15.95888280 10.86577400 6.96559380 16.17023580 12.60567860 7.27302075 17.97640920 16.51235900 6.97312065 18.06071640 15.61388280 8.50865805 17.03691960 15.02060120 7.18654140 19.53856410 15.02706300 4.51671195 20.86570980 16.02214080 7.64753580 19.56840030 8.33151460 5.19241980 20.39839860 8.02479720 7.46615070 16.02256590 5.76444180 6.07993800 17.03000610 7.26130680 4.39335960 16.00565730 8.30970880 8.60645640 16.60618320 5.93269440 8.68802610 18.37564920 8.66947360 10.04074845 18.98920650 7.11557000 10.01401545 19.06453110 5.37161720 4.36378665 18.61201560 4.39440240 5.64648090 -------------------------------------------------------------------------------------------------------- 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 563012. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7980. 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 2385 Maximum index for augmentation-charges 1431 (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) : 0.1449837E+04 (-0.4420320E+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 = 14406.56964819 -Hartree energ DENC = -19923.93232159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.97120226 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00998246 eigenvalues EBANDS = -1102.63147846 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.83698504 eV energy without entropy = 1449.82700258 energy(sigma->0) = 1449.83365755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224385E+04 (-0.1149686E+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 = 14406.56964819 -Hartree energ DENC = -19923.93232159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.97120226 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05530890 eigenvalues EBANDS = -2327.06183970 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 225.45195024 eV energy without entropy = 225.39664134 energy(sigma->0) = 225.43351394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5878445E+03 (-0.5845270E+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 = 14406.56964819 -Hartree energ DENC = -19923.93232159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.97120226 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02193841 eigenvalues EBANDS = -2914.87300015 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.39258070 eV energy without entropy = -362.41451911 energy(sigma->0) = -362.39989350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7094715E+02 (-0.7068664E+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 = 14406.56964819 -Hartree energ DENC = -19923.93232159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.97120226 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03934810 eigenvalues EBANDS = -2985.83756452 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.33973537 eV energy without entropy = -433.37908348 energy(sigma->0) = -433.35285141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1587886E+01 (-0.1585447E+01) number of electron 184.0000092 magnetization augmentation part 8.2858580 magnetization Broyden mixing: rms(total) = 0.42621E+01 rms(broyden)= 0.42597E+01 rms(prec ) = 0.44220E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.56964819 -Hartree energ DENC = -19923.93232159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.97120226 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03961611 eigenvalues EBANDS = -2987.42571857 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.92762142 eV energy without entropy = -434.96723753 energy(sigma->0) = -434.94082679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4590457E+02 (-0.1477015E+02) number of electron 184.0000076 magnetization augmentation part 6.3932003 magnetization Broyden mixing: rms(total) = 0.20810E+01 rms(broyden)= 0.20802E+01 rms(prec ) = 0.21193E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1515 1.1515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.56964819 -Hartree energ DENC = -20352.49536334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.25722566 PAW double counting = 10126.52167625 -9981.03200781 entropy T*S EENTRO = 0.04905825 eigenvalues EBANDS = -2533.13499672 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.02305393 eV energy without entropy = -389.07211219 energy(sigma->0) = -389.03940668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3455674E+01 (-0.1343270E+01) number of electron 184.0000074 magnetization augmentation part 6.1011286 magnetization Broyden mixing: rms(total) = 0.10396E+01 rms(broyden)= 0.10394E+01 rms(prec ) = 0.10648E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2874 1.2874 1.2874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.56964819 -Hartree energ DENC = -20495.56634655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.45990410 PAW double counting = 15029.40531133 -14884.63934107 entropy T*S EENTRO = 0.02858603 eigenvalues EBANDS = -2394.06684791 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.56738028 eV energy without entropy = -385.59596631 energy(sigma->0) = -385.57690896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1467053E+01 (-0.2058391E+00) number of electron 184.0000075 magnetization augmentation part 6.1963288 magnetization Broyden mixing: rms(total) = 0.43194E+00 rms(broyden)= 0.43187E+00 rms(prec ) = 0.45112E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4760 2.2779 1.0750 1.0750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.56964819 -Hartree energ DENC = -20568.96151315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.43397807 PAW double counting = 17247.88928975 -17103.33539204 entropy T*S EENTRO = 0.04213401 eigenvalues EBANDS = -2322.98017736 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.10032693 eV energy without entropy = -384.14246094 energy(sigma->0) = -384.11437160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5452788E+00 (-0.1366741E+00) number of electron 184.0000074 magnetization augmentation part 6.1686859 magnetization Broyden mixing: rms(total) = 0.13009E+00 rms(broyden)= 0.12995E+00 rms(prec ) = 0.14920E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3227 2.2836 1.1228 0.9421 0.9421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.56964819 -Hartree energ DENC = -20652.18460943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.63265865 PAW double counting = 18943.72634838 -18799.47988170 entropy T*S EENTRO = 0.02761488 eigenvalues EBANDS = -2243.08853268 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.55504811 eV energy without entropy = -383.58266299 energy(sigma->0) = -383.56425307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5277741E-01 (-0.4247570E-01) number of electron 184.0000075 magnetization augmentation part 6.1608774 magnetization Broyden mixing: rms(total) = 0.99277E-01 rms(broyden)= 0.99112E-01 rms(prec ) = 0.11599E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2097 2.3129 1.1164 1.0099 0.8047 0.8047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.56964819 -Hartree energ DENC = -20669.11339948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.04830386 PAW double counting = 18991.98091164 -18847.70149697 entropy T*S EENTRO = 0.02938015 eigenvalues EBANDS = -2226.55732368 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50227069 eV energy without entropy = -383.53165084 energy(sigma->0) = -383.51206408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.3993893E-01 (-0.1103966E-01) number of electron 184.0000074 magnetization augmentation part 6.1572498 magnetization Broyden mixing: rms(total) = 0.75131E-01 rms(broyden)= 0.75032E-01 rms(prec ) = 0.91876E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2112 2.2491 1.3875 1.1184 1.1184 0.8778 0.5161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.56964819 -Hartree energ DENC = -20678.70813979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.26745116 PAW double counting = 19024.65984449 -18880.35661408 entropy T*S EENTRO = 0.04335130 eigenvalues EBANDS = -2217.17957863 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46233176 eV energy without entropy = -383.50568307 energy(sigma->0) = -383.47678220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.9574332E-02 (-0.1135850E-01) number of electron 184.0000074 magnetization augmentation part 6.1591050 magnetization Broyden mixing: rms(total) = 0.93646E-01 rms(broyden)= 0.93425E-01 rms(prec ) = 0.10643E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1424 2.0398 1.9439 1.0649 1.0649 0.7474 0.7474 0.3885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.56964819 -Hartree energ DENC = -20695.61012781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.53264535 PAW double counting = 19013.28609672 -18868.92219630 entropy T*S EENTRO = 0.04183915 eigenvalues EBANDS = -2200.59236833 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45275743 eV energy without entropy = -383.49459658 energy(sigma->0) = -383.46670382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.2017894E-01 (-0.1322649E-01) number of electron 184.0000075 magnetization augmentation part 6.1554128 magnetization Broyden mixing: rms(total) = 0.62579E-01 rms(broyden)= 0.62317E-01 rms(prec ) = 0.75386E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1257 2.1551 2.1551 1.0641 1.0641 0.8550 0.8550 0.4284 0.4284 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.56964819 -Hartree energ DENC = -20703.53718508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.67236431 PAW double counting = 19001.70376786 -18857.32215976 entropy T*S EENTRO = 0.04485803 eigenvalues EBANDS = -2192.80557764 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43257849 eV energy without entropy = -383.47743652 energy(sigma->0) = -383.44753117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1162801E-01 (-0.5278745E-02) number of electron 184.0000074 magnetization augmentation part 6.1529979 magnetization Broyden mixing: rms(total) = 0.32980E-01 rms(broyden)= 0.32825E-01 rms(prec ) = 0.43721E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2228 2.6327 2.6327 1.0902 1.0902 0.9290 0.9290 0.8720 0.4148 0.4148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.56964819 -Hartree energ DENC = -20715.18537376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.86043942 PAW double counting = 18992.19581354 -18847.78949306 entropy T*S EENTRO = 0.04397683 eigenvalues EBANDS = -2181.35766724 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42095048 eV energy without entropy = -383.46492731 energy(sigma->0) = -383.43560942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1935136E-02 (-0.2514568E-02) number of electron 184.0000074 magnetization augmentation part 6.1509603 magnetization Broyden mixing: rms(total) = 0.36901E-01 rms(broyden)= 0.36791E-01 rms(prec ) = 0.43701E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1979 2.8736 2.6224 1.1245 1.1245 1.0489 0.8944 0.8944 0.5114 0.4425 0.4425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.56964819 -Hartree energ DENC = -20733.38145818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11962860 PAW double counting = 18968.20219090 -18823.76043022 entropy T*S EENTRO = 0.04588136 eigenvalues EBANDS = -2163.45618158 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41901534 eV energy without entropy = -383.46489670 energy(sigma->0) = -383.43430913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3159946E-02 (-0.1882749E-02) number of electron 184.0000074 magnetization augmentation part 6.1512021 magnetization Broyden mixing: rms(total) = 0.30203E-01 rms(broyden)= 0.30093E-01 rms(prec ) = 0.35621E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1869 3.2817 2.5240 1.1210 1.1210 1.0715 0.9429 0.9429 0.7105 0.4651 0.4651 0.4101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.56964819 -Hartree energ DENC = -20739.09392229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18196160 PAW double counting = 18960.66133343 -18816.21434976 entropy T*S EENTRO = 0.04700559 eigenvalues EBANDS = -2157.81555763 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42217529 eV energy without entropy = -383.46918088 energy(sigma->0) = -383.43784382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.5044625E-02 (-0.2554098E-03) number of electron 184.0000074 magnetization augmentation part 6.1500163 magnetization Broyden mixing: rms(total) = 0.14298E-01 rms(broyden)= 0.14253E-01 rms(prec ) = 0.18889E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2544 3.7116 2.5159 1.6171 0.9408 0.9408 1.1342 1.1342 0.8682 0.8682 0.4526 0.4526 0.4173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.56964819 -Hartree energ DENC = -20745.54631227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24058729 PAW double counting = 18948.63359685 -18804.18160172 entropy T*S EENTRO = 0.04809414 eigenvalues EBANDS = -2151.43293800 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42721992 eV energy without entropy = -383.47531406 energy(sigma->0) = -383.44325130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1186790E-01 (-0.5035776E-03) number of electron 184.0000074 magnetization augmentation part 6.1485876 magnetization Broyden mixing: rms(total) = 0.20812E-01 rms(broyden)= 0.20732E-01 rms(prec ) = 0.23697E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2427 3.8480 2.5479 1.8097 0.9712 0.9712 1.2141 1.0479 1.0479 0.6872 0.6872 0.4528 0.4528 0.4176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.56964819 -Hartree energ DENC = -20753.79985915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29540049 PAW double counting = 18936.81641460 -18792.36361653 entropy T*S EENTRO = 0.05100838 eigenvalues EBANDS = -2143.24978940 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43908782 eV energy without entropy = -383.49009620 energy(sigma->0) = -383.45609061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5560820E-02 (-0.3534106E-03) number of electron 184.0000074 magnetization augmentation part 6.1492850 magnetization Broyden mixing: rms(total) = 0.11237E-01 rms(broyden)= 0.11223E-01 rms(prec ) = 0.13012E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2677 4.1983 2.6154 2.1404 1.3293 1.0034 1.0034 1.0474 1.0474 0.7753 0.7753 0.4492 0.4492 0.4910 0.4223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.56964819 -Hartree energ DENC = -20756.34433918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29709332 PAW double counting = 18934.50647374 -18790.05277616 entropy T*S EENTRO = 0.05066655 eigenvalues EBANDS = -2140.71312068 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44464864 eV energy without entropy = -383.49531518 energy(sigma->0) = -383.46153749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5264364E-02 (-0.1464406E-03) number of electron 184.0000074 magnetization augmentation part 6.1495192 magnetization Broyden mixing: rms(total) = 0.13016E-01 rms(broyden)= 0.12998E-01 rms(prec ) = 0.14175E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2674 4.5375 2.4877 2.2014 1.3933 1.0081 1.0081 0.9031 0.9031 0.8737 0.8737 0.7502 0.7502 0.4510 0.4510 0.4186 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.56964819 -Hartree energ DENC = -20758.70803286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30313471 PAW double counting = 18934.96406626 -18790.50945134 entropy T*S EENTRO = 0.04996246 eigenvalues EBANDS = -2138.36094600 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44991300 eV energy without entropy = -383.49987546 energy(sigma->0) = -383.46656715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1728731E-02 (-0.9607963E-04) number of electron 184.0000074 magnetization augmentation part 6.1498512 magnetization Broyden mixing: rms(total) = 0.95500E-02 rms(broyden)= 0.95308E-02 rms(prec ) = 0.10787E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3066 5.1374 2.6105 2.3868 1.1039 1.1039 1.3182 1.1107 1.1107 0.8590 0.8590 0.6901 0.6901 0.6024 0.4499 0.4499 0.4223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.56964819 -Hartree energ DENC = -20759.82727340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30957583 PAW double counting = 18935.43475773 -18790.97833145 entropy T*S EENTRO = 0.05063430 eigenvalues EBANDS = -2137.25235852 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45164173 eV energy without entropy = -383.50227603 energy(sigma->0) = -383.46851983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5339118E-02 (-0.4589307E-04) number of electron 184.0000074 magnetization augmentation part 6.1493523 magnetization Broyden mixing: rms(total) = 0.72599E-02 rms(broyden)= 0.72483E-02 rms(prec ) = 0.82116E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3606 5.9597 2.8483 2.4271 1.3976 1.3976 1.1247 0.9826 0.9826 0.9643 0.9643 0.6740 0.6740 0.7058 0.7058 0.4510 0.4510 0.4205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.56964819 -Hartree energ DENC = -20761.63957167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31342388 PAW double counting = 18938.28569820 -18793.82922250 entropy T*S EENTRO = 0.05040434 eigenvalues EBANDS = -2135.44906689 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45698085 eV energy without entropy = -383.50738519 energy(sigma->0) = -383.47378230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3610213E-02 (-0.4508271E-04) number of electron 184.0000074 magnetization augmentation part 6.1489834 magnetization Broyden mixing: rms(total) = 0.43152E-02 rms(broyden)= 0.42972E-02 rms(prec ) = 0.48718E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3714 6.1937 2.9158 2.3213 1.5023 1.5023 1.2686 1.0484 1.0484 1.0347 1.0347 0.7669 0.7669 0.6617 0.6617 0.6359 0.4509 0.4509 0.4207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.56964819 -Hartree energ DENC = -20762.61481852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31311459 PAW double counting = 18940.43585707 -18795.97895507 entropy T*S EENTRO = 0.05011437 eigenvalues EBANDS = -2134.47725728 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46059106 eV energy without entropy = -383.51070543 energy(sigma->0) = -383.47729585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3083592E-02 (-0.1810063E-04) number of electron 184.0000074 magnetization augmentation part 6.1492234 magnetization Broyden mixing: rms(total) = 0.34435E-02 rms(broyden)= 0.34273E-02 rms(prec ) = 0.39551E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4642 6.8596 3.5057 2.3174 2.3174 1.4395 1.4395 1.1145 1.1145 0.9897 0.9897 0.9720 0.6694 0.6694 0.7223 0.7223 0.6545 0.4510 0.4510 0.4205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.56964819 -Hartree energ DENC = -20762.96376288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30655151 PAW double counting = 18941.59317618 -18797.13533592 entropy T*S EENTRO = 0.05029807 eigenvalues EBANDS = -2134.12595540 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46367466 eV energy without entropy = -383.51397272 energy(sigma->0) = -383.48044068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3043820E-02 (-0.2157292E-04) number of electron 184.0000074 magnetization augmentation part 6.1492072 magnetization Broyden mixing: rms(total) = 0.39772E-02 rms(broyden)= 0.39747E-02 rms(prec ) = 0.43448E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4654 7.4534 3.5165 2.2796 2.2796 1.5157 1.5157 1.1346 1.1346 0.9901 0.9901 0.6685 0.6685 0.9183 0.7154 0.7154 0.7907 0.6996 0.4509 0.4509 0.4205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.56964819 -Hartree energ DENC = -20763.45452627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30255898 PAW double counting = 18944.70344654 -18800.24544908 entropy T*S EENTRO = 0.05024703 eigenvalues EBANDS = -2133.63434947 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46671848 eV energy without entropy = -383.51696551 energy(sigma->0) = -383.48346749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.5483139E-03 (-0.1993171E-05) number of electron 184.0000074 magnetization augmentation part 6.1491332 magnetization Broyden mixing: rms(total) = 0.20542E-02 rms(broyden)= 0.20505E-02 rms(prec ) = 0.22565E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4960 7.5957 3.7268 2.4638 2.4638 2.0056 1.0995 1.0995 1.2455 0.9808 0.9808 1.0353 1.0353 0.9158 0.6659 0.6659 0.7286 0.7286 0.6574 0.4510 0.4510 0.4205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.56964819 -Hartree energ DENC = -20763.58661221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30246728 PAW double counting = 18944.12879978 -18799.67070272 entropy T*S EENTRO = 0.05021727 eigenvalues EBANDS = -2133.50278998 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46726679 eV energy without entropy = -383.51748406 energy(sigma->0) = -383.48400588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8331625E-03 (-0.5217816E-05) number of electron 184.0000074 magnetization augmentation part 6.1489857 magnetization Broyden mixing: rms(total) = 0.17408E-02 rms(broyden)= 0.17304E-02 rms(prec ) = 0.19031E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5061 7.8402 4.1926 2.0923 2.0923 1.9111 1.9111 1.2595 1.2595 1.0757 1.0757 0.9769 0.9132 0.9132 0.6683 0.6683 0.8279 0.7324 0.7324 0.6687 0.4510 0.4510 0.4205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.56964819 -Hartree energ DENC = -20763.64262614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30178335 PAW double counting = 18944.01214304 -18799.55429903 entropy T*S EENTRO = 0.05031265 eigenvalues EBANDS = -2133.44676762 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46809995 eV energy without entropy = -383.51841261 energy(sigma->0) = -383.48487084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.3774425E-03 (-0.1346482E-05) number of electron 184.0000074 magnetization augmentation part 6.1489888 magnetization Broyden mixing: rms(total) = 0.79340E-03 rms(broyden)= 0.79145E-03 rms(prec ) = 0.88552E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5373 7.9842 4.7816 2.5306 2.5306 1.9303 1.9303 1.0471 1.0471 1.1256 1.1256 1.0684 0.8820 0.8820 0.6668 0.6668 0.8493 0.8493 0.7468 0.7468 0.4510 0.4510 0.6449 0.4205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.56964819 -Hartree energ DENC = -20763.68672974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30074434 PAW double counting = 18944.27150712 -18799.81384357 entropy T*S EENTRO = 0.05022575 eigenvalues EBANDS = -2133.40173507 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46847739 eV energy without entropy = -383.51870314 energy(sigma->0) = -383.48521931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.2531283E-03 (-0.1241918E-05) number of electron 184.0000074 magnetization augmentation part 6.1489697 magnetization Broyden mixing: rms(total) = 0.39166E-03 rms(broyden)= 0.38900E-03 rms(prec ) = 0.44920E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5484 8.1517 5.0623 2.5618 2.5618 1.9565 1.9565 1.0502 1.0502 1.1735 1.1735 0.9681 0.9681 1.0905 0.6672 0.6672 0.9314 0.9314 0.7340 0.7340 0.7892 0.4510 0.4510 0.6612 0.4205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.56964819 -Hartree energ DENC = -20763.70399356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30027574 PAW double counting = 18944.08004750 -18799.62242535 entropy T*S EENTRO = 0.05019347 eigenvalues EBANDS = -2133.38418210 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46873052 eV energy without entropy = -383.51892399 energy(sigma->0) = -383.48546168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1154867E-03 (-0.3738821E-06) number of electron 184.0000074 magnetization augmentation part 6.1489444 magnetization Broyden mixing: rms(total) = 0.64584E-03 rms(broyden)= 0.64478E-03 rms(prec ) = 0.71896E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5602 8.1578 5.2584 2.5913 2.5913 2.2251 2.2251 1.2060 1.2060 1.1720 1.0357 1.0357 0.9619 0.9619 1.0067 1.0067 0.6668 0.6668 0.7463 0.7463 0.4510 0.4510 0.4205 0.8348 0.7277 0.6518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.56964819 -Hartree energ DENC = -20763.73552265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30044624 PAW double counting = 18943.93282060 -18799.47524888 entropy T*S EENTRO = 0.05016506 eigenvalues EBANDS = -2133.35286017 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46884601 eV energy without entropy = -383.51901107 energy(sigma->0) = -383.48556770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.9409015E-04 (-0.2955035E-06) number of electron 184.0000074 magnetization augmentation part 6.1489686 magnetization Broyden mixing: rms(total) = 0.26468E-03 rms(broyden)= 0.26378E-03 rms(prec ) = 0.29822E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5886 8.3978 5.6656 2.9987 2.5146 2.2342 2.2342 1.2402 1.2402 1.2803 1.0757 1.0757 0.9410 0.9410 1.0113 1.0113 1.0267 0.6668 0.6668 0.8181 0.8181 0.7324 0.7324 0.4510 0.4510 0.4205 0.6570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.56964819 -Hartree energ DENC = -20763.75303054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30052858 PAW double counting = 18943.68154575 -18799.22398164 entropy T*S EENTRO = 0.05019095 eigenvalues EBANDS = -2133.33554698 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46894010 eV energy without entropy = -383.51913105 energy(sigma->0) = -383.48567042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.5556987E-04 (-0.2120036E-06) number of electron 184.0000074 magnetization augmentation part 6.1489779 magnetization Broyden mixing: rms(total) = 0.23539E-03 rms(broyden)= 0.23522E-03 rms(prec ) = 0.25796E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6043 8.5371 5.8839 3.1531 2.3106 2.1741 2.1741 1.6385 1.6385 1.2016 1.2016 1.0077 1.0077 1.1115 1.1115 0.9535 0.9535 0.6669 0.6669 0.7405 0.7405 0.8514 0.8514 0.4510 0.4510 0.4205 0.7599 0.6584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.56964819 -Hartree energ DENC = -20763.76836410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30052898 PAW double counting = 18943.51846883 -18799.06090251 entropy T*S EENTRO = 0.05019771 eigenvalues EBANDS = -2133.32027836 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46899567 eV energy without entropy = -383.51919338 energy(sigma->0) = -383.48572824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2694453E-04 (-0.9955013E-07) number of electron 184.0000074 magnetization augmentation part 6.1489884 magnetization Broyden mixing: rms(total) = 0.11278E-03 rms(broyden)= 0.11243E-03 rms(prec ) = 0.12647E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6426 8.6190 6.1883 3.8674 2.2342 2.2342 2.5658 2.3363 1.2335 1.2335 1.0221 1.0221 1.1615 1.1615 0.9463 0.9463 0.6669 0.6669 1.0107 0.9360 0.9360 0.7384 0.7384 0.4510 0.4510 0.4205 0.7745 0.7745 0.6568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.56964819 -Hartree energ DENC = -20763.77059558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30042375 PAW double counting = 18943.57837288 -18799.12078918 entropy T*S EENTRO = 0.05020101 eigenvalues EBANDS = -2133.31798929 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46902261 eV energy without entropy = -383.51922363 energy(sigma->0) = -383.48575629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1939944E-04 (-0.9376046E-07) number of electron 184.0000074 magnetization augmentation part 6.1489897 magnetization Broyden mixing: rms(total) = 0.88173E-04 rms(broyden)= 0.87942E-04 rms(prec ) = 0.97195E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6344 8.7651 6.2508 3.9148 2.5503 2.2711 2.1569 2.1569 1.3668 1.3668 1.1808 1.1808 1.0219 1.0219 0.9556 0.9556 0.6669 0.6669 1.0321 1.0321 1.0010 0.4510 0.4510 0.4205 0.7395 0.7395 0.8439 0.7891 0.7891 0.6581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.56964819 -Hartree energ DENC = -20763.77856873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30047627 PAW double counting = 18943.51334558 -18799.05574458 entropy T*S EENTRO = 0.05020746 eigenvalues EBANDS = -2133.31011179 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46904201 eV energy without entropy = -383.51924947 energy(sigma->0) = -383.48577783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3106645E-05 (-0.2840193E-07) number of electron 184.0000074 magnetization augmentation part 6.1489897 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.56964819 -Hartree energ DENC = -20763.78024548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30046647 PAW double counting = 18943.50581055 -18799.04819648 entropy T*S EENTRO = 0.05020746 eigenvalues EBANDS = -2133.30844143 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46904512 eV energy without entropy = -383.51925258 energy(sigma->0) = -383.48578094 -------------------------------------------------------------------------------------------------------- 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 -57.5826 2 -57.4183 3 -57.9648 4 -57.6537 5 -57.5619 6 -58.0269 7 -93.0631 8 -93.5199 9 -93.0456 10 -92.7709 11 -92.7660 12 -93.1839 13 -93.5825 14 -93.1342 15 -92.8185 16 -92.7850 17 -79.3644 18 -79.7058 19 -80.4342 20 -80.2478 21 -79.5182 22 -79.8178 23 -80.5029 24 -80.3101 25 -71.9711 26 -72.2115 27 -72.2391 28 -71.9329 29 -72.1478 30 -72.3231 31 -41.7021 32 -41.6078 33 -43.4088 34 -41.2171 35 -41.1714 36 -41.2785 37 -41.7600 38 -41.7962 39 -41.7286 40 -44.7562 41 -44.6926 42 -39.7530 43 -39.7441 44 -39.6918 45 -39.7708 46 -39.7135 47 -39.7967 48 -42.9138 49 -42.9277 50 -42.9037 51 -42.9704 52 -41.7757 53 -41.6927 54 -43.5406 55 -41.4183 56 -41.3618 57 -41.4899 58 -41.8226 59 -41.8479 60 -41.7954 61 -44.8232 62 -44.7611 63 -39.9068 64 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on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4999.10062 3984.78115 5422.67509 645.94161 -455.58120 1350.68259 Hartree 6974.94921 6118.58819 7670.24310 545.94272 -383.96619 1300.88601 E(xc) -723.90334 -724.19689 -723.99581 0.27414 -0.30275 -0.05666 Local -13965.35379-12092.35138-15060.56612 -1184.00145 817.94429 -2653.38406 n-local -65.22755 -62.98889 -64.75513 -0.04057 -0.17882 -1.38964 augment 10.94044 10.20171 10.08144 -0.36062 1.45549 -0.05178 Kinetic 2746.42780 2742.36704 2722.69742 -7.35494 20.78631 3.60009 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.3038732 -10.8363271 -10.8572659 0.4008844 0.1571205 0.2865578 in kB -1.8342924 -1.9290797 -1.9328073 0.0713653 0.0279706 0.0510129 external PRESSURE = -1.8987265 kB Pullay 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0.412E-03 0.512E-04 -.761E+02 0.573E+02 -.449E+02 0.818E+02 -.615E+02 0.464E+02 -.567E+01 0.414E+01 -.147E+01 0.333E-03 -.206E-03 0.222E-04 -.705E+02 0.118E+02 0.649E+02 0.756E+02 -.102E+02 -.696E+02 -.515E+01 -.153E+01 0.478E+01 -.565E-04 0.112E-05 0.682E-04 -.352E+02 0.833E+02 -.330E+02 0.372E+02 -.887E+02 0.373E+02 -.194E+01 0.539E+01 -.431E+01 -.313E-04 0.773E-04 -.610E-04 ----------------------------------------------------------------------------------------------- 0.389E+02 -.587E+02 -.315E+02 0.163E-12 0.341E-12 0.128E-12 -.389E+02 0.587E+02 0.315E+02 0.373E-03 0.527E-03 -.499E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.30819 10.55550 4.77351 0.008098 -0.002813 -0.010413 7.86737 7.95250 4.04101 0.004796 -0.019390 0.007997 3.96141 9.13105 3.29303 0.001820 -0.007191 -0.003905 19.49809 12.76109 7.41603 0.032922 0.038975 0.011192 16.60975 11.60931 7.44403 0.026402 0.058864 -0.026617 17.99934 15.50408 7.41419 -0.004601 -0.014295 0.002470 7.92545 9.81544 4.14694 0.019630 0.002011 -0.004199 4.90789 10.72539 3.55822 0.006159 -0.024881 0.014429 10.67001 10.80104 5.28800 -0.010705 -0.043221 -0.011861 13.33774 9.50699 5.29423 0.060074 -0.024216 0.028040 11.10106 8.45722 7.15447 0.000420 0.003448 -0.014146 18.31642 11.48532 6.70024 0.013928 0.015883 -0.044746 19.42764 14.49446 6.74400 -0.050268 -0.015157 -0.029088 19.22192 8.43187 6.64472 0.020956 0.013019 -0.015694 17.27491 6.40370 5.58774 0.019357 0.031118 -0.015940 17.12159 7.32266 8.51314 0.008159 -0.022503 0.014920 8.30308 10.47569 2.67916 -0.002095 -0.006754 -0.015913 9.12608 10.22124 5.21024 -0.020124 0.002806 -0.005257 5.64293 11.24157 2.14439 -0.004961 0.008574 -0.012558 3.84785 11.94629 3.96346 -0.014558 0.016152 0.008848 18.24017 11.65067 5.05272 -0.008549 0.020146 0.062734 18.90526 9.99051 7.06245 0.021781 -0.024585 0.003191 19.29933 14.27869 5.08623 0.014412 0.002470 0.011328 20.85359 15.32209 6.97867 0.038099 -0.002490 -0.019319 11.71204 9.54192 5.91225 -0.076831 -0.012800 0.027739 10.22699 9.21316 8.43443 0.003971 -0.000595 0.010942 13.98906 11.10273 5.37978 -0.016563 0.073089 -0.034618 17.86179 7.38912 6.91571 -0.012611 -0.010097 -0.005712 18.17817 7.69715 9.81763 -0.004869 0.008327 -0.002755 18.32625 5.15026 5.02770 -0.006968 -0.004436 0.008533 5.96047 9.98287 5.65024 -0.006748 -0.000892 0.006685 6.54420 11.57180 5.13592 0.001259 0.007393 0.000129 7.53841 10.87989 2.21775 -0.000228 -0.002225 -0.000667 7.71282 7.49188 5.02800 -0.005589 -0.005550 0.010836 8.81876 7.57069 3.64009 -0.001867 0.004203 -0.000404 7.06447 7.60982 3.37108 -0.009182 0.001218 -0.007767 3.16606 9.25485 2.54180 0.002064 0.001357 0.003853 3.49517 8.77576 4.22580 0.001235 0.006847 -0.004928 4.63357 8.33468 2.93848 -0.007366 0.002240 0.002850 5.08765 11.70368 1.49661 -0.000029 0.001329 0.000122 2.99581 11.70022 4.35404 0.003337 -0.007518 0.000692 11.16167 11.19885 3.94064 0.006589 0.010770 -0.015388 10.63642 11.97564 6.20264 -0.002062 0.033107 0.028114 14.06644 8.46437 6.08695 -0.013806 0.015573 -0.018768 13.40901 9.16233 3.84744 -0.017471 -0.046651 -0.075888 10.15703 7.47438 6.54952 0.000761 -0.001722 -0.001901 12.28550 7.77208 7.74261 0.002485 -0.000212 -0.001394 9.27891 9.54303 8.27083 -0.019366 -0.000377 -0.008919 10.70668 9.82110 9.09444 0.002297 0.003538 0.005170 14.68899 11.40228 4.70459 0.004078 -0.034183 -0.076004 14.16666 11.54799 6.27634 -0.092412 0.005378 0.025144 19.37386 12.79197 8.51231 0.002608 -0.002184 -0.003827 20.51967 12.38661 7.22966 0.031900 0.003812 -0.002765 18.61336 12.49729 4.72555 -0.016006 -0.024967 0.010711 16.60732 11.41026 8.52289 0.034670 0.012613 0.105161 15.95888 10.86577 6.96559 0.013803 -0.061332 0.008196 16.17024 12.60568 7.27302 0.024208 -0.022714 0.023475 17.97641 16.51236 6.97312 0.002068 0.005847 -0.000556 18.06072 15.61388 8.50866 0.000891 0.005024 -0.008308 17.03692 15.02060 7.18654 0.009003 0.007087 0.001806 19.53856 15.02706 4.51671 0.000539 -0.004413 0.002121 20.86571 16.02214 7.64754 0.001097 0.030322 0.027522 19.56840 8.33151 5.19242 -0.002946 0.002561 0.018589 20.39840 8.02480 7.46615 -0.002857 0.001718 0.001754 16.02257 5.76444 6.07994 -0.013780 -0.006499 0.006805 17.03001 7.26131 4.39336 0.000881 -0.006035 0.010306 16.00566 8.30971 8.60646 -0.005025 -0.001028 0.006033 16.60618 5.93269 8.68803 0.007522 0.010807 -0.002061 18.37565 8.66947 10.04075 -0.000428 -0.007286 -0.002147 18.98921 7.11557 10.01402 -0.000424 0.002944 0.000747 19.06453 5.37162 4.36379 0.000049 -0.000087 -0.004233 18.61202 4.39440 5.64648 -0.003036 0.000728 -0.010520 ----------------------------------------------------------------------------------- total drift: -0.006144 -0.011544 -0.002062 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4690451201 eV energy without entropy= -383.5192525847 energy(sigma->0) = -383.48578094 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.492 0.013 2.177 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.192 4 0.672 1.494 0.013 2.179 5 0.673 1.509 0.017 2.199 6 0.671 1.504 0.017 2.192 7 0.667 0.960 0.333 1.960 8 0.672 0.959 0.318 1.949 9 0.678 0.962 0.266 1.905 10 0.679 0.987 0.240 1.906 11 0.679 0.981 0.235 1.895 12 0.666 0.961 0.336 1.963 13 0.672 0.959 0.318 1.950 14 0.673 0.966 0.274 1.913 15 0.679 0.981 0.236 1.895 16 0.679 0.979 0.236 1.895 17 1.244 2.950 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.200 21 1.244 2.947 0.010 4.201 22 1.234 2.978 0.005 4.216 23 1.242 2.952 0.010 4.204 24 1.245 2.945 0.010 4.201 25 0.974 2.195 0.006 3.175 26 0.964 2.235 0.014 3.212 27 0.965 2.236 0.014 3.215 28 0.975 2.195 0.006 3.176 29 0.961 2.241 0.014 3.216 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 0.153 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.152 0.001 0.000 0.153 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 0.166 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 0.165 56 0.161 0.002 0.000 0.164 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 0.152 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 33.11 55.79 3.03 91.92 total amount of memory used by VASP MPI-rank0 563012. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7980. 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): 732.709 User time (sec): 654.692 System time (sec): 78.017 Elapsed time (sec): 734.120 Maximum memory used (kb): 1300432. Average memory used (kb): N/A Minor page faults: 508430 Major page faults: 0 Voluntary context switches: 12526