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 00:19:54 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 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- 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 0.353- 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 1.68 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) 0.210273430 0.527773640 0.318230050 0.262246440 0.397619780 0.269401660 0.132046860 0.456550230 0.219531280 0.649939130 0.638062670 0.494410040 0.553647280 0.580482820 0.496221430 0.599977650 0.775196650 0.494283490 0.264185080 0.490773390 0.276457730 0.163595430 0.536265600 0.237219000 0.355665790 0.540039540 0.352526770 0.444608250 0.475344520 0.352967690 0.370035140 0.422862170 0.476956510 0.610542870 0.574269360 0.446663000 0.647579360 0.724716640 0.449593390 0.640733710 0.421600280 0.442976260 0.575834180 0.320191000 0.372512110 0.570722440 0.366128720 0.567547280 0.276772480 0.523791130 0.178610410 0.304197810 0.511061650 0.347349420 0.188096410 0.562078070 0.142958880 0.128259710 0.597322640 0.264224920 0.608013060 0.582538550 0.336863980 0.630177210 0.499511180 0.470830770 0.643309990 0.713937110 0.339088350 0.695129330 0.766105070 0.465244990 0.390390510 0.477092870 0.394153750 0.340898150 0.460659060 0.562294530 0.466329560 0.555167530 0.358679550 0.595392320 0.369451590 0.461045970 0.605939310 0.384856440 0.654506890 0.610875660 0.257515450 0.335182620 0.198679700 0.499143530 0.376686580 0.218137520 0.578590930 0.342396210 0.251277930 0.543994450 0.147850320 0.257092540 0.374595800 0.335203630 0.293957720 0.378538850 0.242668510 0.235479700 0.380490930 0.224732630 0.105534240 0.462741130 0.169452530 0.116505370 0.438788660 0.281716180 0.154450730 0.416735310 0.195897290 0.169586920 0.585185030 0.099768570 0.099858190 0.585011550 0.290267730 0.372055980 0.559944700 0.262697300 0.354545870 0.598790470 0.413516380 0.468877940 0.423217240 0.405794130 0.446964220 0.458113050 0.256476670 0.338565790 0.373717640 0.436633400 0.409514930 0.388604800 0.516174220 0.309294540 0.477151480 0.551385470 0.356891510 0.491057250 0.606299620 0.489630370 0.570107870 0.313620170 0.472228320 0.577395130 0.418458320 0.645795800 0.639597860 0.567488390 0.683993080 0.619326300 0.481978650 0.620443690 0.624856450 0.315044050 0.553578360 0.570507470 0.568206340 0.531933790 0.543281950 0.464349390 0.539008970 0.630275200 0.484870280 0.599215150 0.825619280 0.464877240 0.602025300 0.780694030 0.567242240 0.567900390 0.751029440 0.479104480 0.651285840 0.751350940 0.301119430 0.695524640 0.801110170 0.509842710 0.652280550 0.416574440 0.346167010 0.679945740 0.401239190 0.497742690 0.534084060 0.288218800 0.405335170 0.567668640 0.363063740 0.292896320 0.533523570 0.415486200 0.573763560 0.553540410 0.296639860 0.579203560 0.612522850 0.433473720 0.669386820 0.632973090 0.355778420 0.667600630 0.635485670 0.268579720 0.290924280 0.620403680 0.219718620 0.376436300 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) 0.21027343 0.52777364 0.31823005 0.26224644 0.39761978 0.26940166 0.13204686 0.45655023 0.21953128 0.64993913 0.63806267 0.49441004 0.55364728 0.58048282 0.49622143 0.59997765 0.77519665 0.49428349 0.26418508 0.49077339 0.27645773 0.16359543 0.53626560 0.23721900 0.35566579 0.54003954 0.35252677 0.44460825 0.47534452 0.35296769 0.37003514 0.42286217 0.47695651 0.61054287 0.57426936 0.44666300 0.64757936 0.72471664 0.44959339 0.64073371 0.42160028 0.44297626 0.57583418 0.32019100 0.37251211 0.57072244 0.36612872 0.56754728 0.27677248 0.52379113 0.17861041 0.30419781 0.51106165 0.34734942 0.18809641 0.56207807 0.14295888 0.12825971 0.59732264 0.26422492 0.60801306 0.58253855 0.33686398 0.63017721 0.49951118 0.47083077 0.64330999 0.71393711 0.33908835 0.69512933 0.76610507 0.46524499 0.39039051 0.47709287 0.39415375 0.34089815 0.46065906 0.56229453 0.46632956 0.55516753 0.35867955 0.59539232 0.36945159 0.46104597 0.60593931 0.38485644 0.65450689 0.61087566 0.25751545 0.33518262 0.19867970 0.49914353 0.37668658 0.21813752 0.57859093 0.34239621 0.25127793 0.54399445 0.14785032 0.25709254 0.37459580 0.33520363 0.29395772 0.37853885 0.24266851 0.23547970 0.38049093 0.22473263 0.10553424 0.46274113 0.16945253 0.11650537 0.43878866 0.28171618 0.15445073 0.41673531 0.19589729 0.16958692 0.58518503 0.09976857 0.09985819 0.58501155 0.29026773 0.37205598 0.55994470 0.26269730 0.35454587 0.59879047 0.41351638 0.46887794 0.42321724 0.40579413 0.44696422 0.45811305 0.25647667 0.33856579 0.37371764 0.43663340 0.40951493 0.38860480 0.51617422 0.30929454 0.47715148 0.55138547 0.35689151 0.49105725 0.60629962 0.48963037 0.57010787 0.31362017 0.47222832 0.57739513 0.41845832 0.64579580 0.63959786 0.56748839 0.68399308 0.61932630 0.48197865 0.62044369 0.62485645 0.31504405 0.55357836 0.57050747 0.56820634 0.53193379 0.54328195 0.46434939 0.53900897 0.63027520 0.48487028 0.59921515 0.82561928 0.46487724 0.60202530 0.78069403 0.56724224 0.56790039 0.75102944 0.47910448 0.65128584 0.75135094 0.30111943 0.69552464 0.80111017 0.50984271 0.65228055 0.41657444 0.34616701 0.67994574 0.40123919 0.49774269 0.53408406 0.28821880 0.40533517 0.56766864 0.36306374 0.29289632 0.53352357 0.41548620 0.57376356 0.55354041 0.29663986 0.57920356 0.61252285 0.43347372 0.66938682 0.63297309 0.35577842 0.66760063 0.63548567 0.26857972 0.29092428 0.62040368 0.21971862 0.37643630 position of ions in cartesian coordinates (Angst): 6.30820290 10.55547280 4.77345075 7.86739320 7.95239560 4.04102490 3.96140580 9.13100460 3.29296920 19.49817390 12.76125340 7.41615060 16.60941840 11.60965640 7.44332145 17.99932950 15.50393300 7.41425235 7.92555240 9.81546780 4.14686595 4.90786290 10.72531200 3.55828500 10.66997370 10.80079080 5.28790155 13.33824750 9.50689040 5.29451535 11.10105420 8.45724340 7.15434765 18.31628610 11.48538720 6.69994500 19.42738080 14.49433280 6.74390085 19.22201130 8.43200560 6.64464390 17.27502540 6.40382000 5.58768165 17.12167320 7.32257440 8.51320920 8.30317440 10.47582260 2.67915615 9.12593430 10.22123300 5.21024130 5.64289230 11.24156140 2.14438320 3.84779130 11.94645280 3.96337380 18.24039180 11.65077100 5.05295970 18.90531630 9.99022360 7.06246155 19.29929970 14.27874220 5.08632525 20.85387990 15.32210140 6.97867485 11.71171530 9.54185740 5.91230625 10.22694450 9.21318120 8.43441795 13.98988680 11.10335060 5.38019325 17.86176960 7.38903180 6.91568955 18.17817930 7.69712880 9.81760335 18.32626980 5.15030900 5.02773930 5.96039100 9.98287060 5.65029870 6.54412560 11.57181860 5.13594315 7.53833790 10.87988900 2.21775480 7.71277620 7.49191600 5.02805445 8.81873160 7.57077700 3.64002765 7.06439100 7.60981860 3.37098945 3.16602720 9.25482260 2.54178795 3.49516110 8.77577320 4.22574270 4.63352190 8.33470620 2.93845935 5.08760760 11.70370060 1.49652855 2.99574570 11.70023100 4.35401595 11.16167940 11.19889400 3.94045950 10.63637610 11.97580940 6.20274570 14.06633820 8.46434480 6.08691195 13.40892660 9.16226100 3.84715005 10.15697370 7.47435280 6.54950100 12.28544790 7.77209600 7.74261330 9.27883620 9.54302960 8.27078205 10.70674530 9.82114500 9.09449430 14.68891110 11.40215740 4.70430255 14.16684960 11.54790260 6.27687480 19.37387400 12.79195720 8.51232585 20.51979240 12.38652600 7.22967975 18.61331070 12.49712900 4.72566075 16.60735080 11.41014940 8.52309510 15.95801370 10.86563900 6.96524085 16.17026910 12.60550400 7.27305420 17.97645450 16.51238560 6.97315860 18.06075900 15.61388060 8.50863360 17.03701170 15.02058880 7.18656720 19.53857520 15.02701880 4.51679145 20.86573920 16.02220340 7.64764065 19.56841650 8.33148880 5.19250515 20.39837220 8.02478380 7.46614035 16.02252180 5.76437600 6.08002755 17.03005920 7.26127480 4.39344480 16.00570710 8.30972400 8.60645340 16.60621230 5.93279720 8.68805340 18.37568550 8.66947440 10.04080230 18.98919270 7.11556840 10.01400945 19.06457010 5.37159440 4.36386420 18.61211040 4.39437240 5.64654450 -------------------------------------------------------------------------------------------------------- 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 1430 (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) : 0.1449812E+04 (-0.4420295E+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 = 14406.33827823 -Hartree energ DENC = -19923.74838821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.96863667 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00996414 eigenvalues EBANDS = -1102.60651699 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.81192601 eV energy without entropy = 1449.80196188 energy(sigma->0) = 1449.80860464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224371E+04 (-0.1149687E+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 = 14406.33827823 -Hartree energ DENC = -19923.74838821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.96863667 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05535209 eigenvalues EBANDS = -2327.02309493 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 225.44073603 eV energy without entropy = 225.38538394 energy(sigma->0) = 225.42228533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5878298E+03 (-0.5845115E+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 = 14406.33827823 -Hartree energ DENC = -19923.74838821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.96863667 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02184611 eigenvalues EBANDS = -2914.81936399 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.38903901 eV energy without entropy = -362.41088512 energy(sigma->0) = -362.39632105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7094666E+02 (-0.7068596E+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 = 14406.33827823 -Hartree energ DENC = -19923.74838821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.96863667 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03930779 eigenvalues EBANDS = -2985.78348884 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.33570219 eV energy without entropy = -433.37500998 energy(sigma->0) = -433.34880478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1587861E+01 (-0.1585421E+01) number of electron 184.0000092 magnetization augmentation part 8.2858412 magnetization Broyden mixing: rms(total) = 0.42619E+01 rms(broyden)= 0.42595E+01 rms(prec ) = 0.44218E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.33827823 -Hartree energ DENC = -19923.74838821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.96863667 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03958051 eigenvalues EBANDS = -2987.37162244 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.92356306 eV energy without entropy = -434.96314357 energy(sigma->0) = -434.93675656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4590125E+02 (-0.1476948E+02) number of electron 184.0000076 magnetization augmentation part 6.3931473 magnetization Broyden mixing: rms(total) = 0.20809E+01 rms(broyden)= 0.20801E+01 rms(prec ) = 0.21192E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1515 1.1515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.33827823 -Hartree energ DENC = -20352.28846039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.25412032 PAW double counting = 10126.03904981 -9980.54905583 entropy T*S EENTRO = 0.04907457 eigenvalues EBANDS = -2533.10702657 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.02231426 eV energy without entropy = -389.07138884 energy(sigma->0) = -389.03867246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3454631E+01 (-0.1343989E+01) number of electron 184.0000074 magnetization augmentation part 6.1010705 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 = 14406.33827823 -Hartree energ DENC = -20495.34156149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.45591438 PAW double counting = 15028.16720061 -14883.40077164 entropy T*S EENTRO = 0.02851159 eigenvalues EBANDS = -2394.05696009 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.56768282 eV energy without entropy = -385.59619441 energy(sigma->0) = -385.57718668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1466714E+01 (-0.2066417E+00) number of electron 184.0000075 magnetization augmentation part 6.1963234 magnetization Broyden mixing: rms(total) = 0.43218E+00 rms(broyden)= 0.43211E+00 rms(prec ) = 0.45137E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4758 2.2775 1.0750 1.0750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.33827823 -Hartree energ DENC = -20568.71867531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.42906734 PAW double counting = 17245.82112954 -17101.26656781 entropy T*S EENTRO = 0.04185430 eigenvalues EBANDS = -2322.98776056 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.10096867 eV energy without entropy = -384.14282297 energy(sigma->0) = -384.11492011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5445045E+00 (-0.1397955E+00) number of electron 184.0000074 magnetization augmentation part 6.1687045 magnetization Broyden mixing: rms(total) = 0.13194E+00 rms(broyden)= 0.13179E+00 rms(prec ) = 0.15107E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3206 2.2828 1.1209 0.9394 0.9394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.33827823 -Hartree energ DENC = -20651.90218009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.62686064 PAW double counting = 18941.14966582 -18796.90257961 entropy T*S EENTRO = 0.02759473 eigenvalues EBANDS = -2243.13580945 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.55646413 eV energy without entropy = -383.58405886 energy(sigma->0) = -383.56566237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5312579E-01 (-0.4476987E-01) number of electron 184.0000075 magnetization augmentation part 6.1609631 magnetization Broyden mixing: rms(total) = 0.98783E-01 rms(broyden)= 0.98619E-01 rms(prec ) = 0.11547E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2093 2.3125 1.1186 1.0066 0.8044 0.8044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.33827823 -Hartree energ DENC = -20668.68347245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.03837642 PAW double counting = 18989.11290208 -18844.83309026 entropy T*S EENTRO = 0.02835879 eigenvalues EBANDS = -2226.74639674 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50333834 eV energy without entropy = -383.53169713 energy(sigma->0) = -383.51279127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.4099638E-01 (-0.1006790E-01) number of electron 184.0000074 magnetization augmentation part 6.1572495 magnetization Broyden mixing: rms(total) = 0.73104E-01 rms(broyden)= 0.73021E-01 rms(prec ) = 0.89850E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2159 2.2480 1.3894 1.1200 1.1200 0.8757 0.5422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.33827823 -Hartree energ DENC = -20678.46601590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.26287393 PAW double counting = 19022.59503458 -18878.29120382 entropy T*S EENTRO = 0.04303943 eigenvalues EBANDS = -2217.18605399 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46234196 eV energy without entropy = -383.50538138 energy(sigma->0) = -383.47668843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.9508514E-02 (-0.9332399E-02) number of electron 184.0000074 magnetization augmentation part 6.1590050 magnetization Broyden mixing: rms(total) = 0.94740E-01 rms(broyden)= 0.94514E-01 rms(prec ) = 0.10753E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1470 1.9998 1.9998 1.0655 1.0655 0.7510 0.7510 0.3966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.33827823 -Hartree energ DENC = -20695.64674215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.53329097 PAW double counting = 19010.73827800 -18866.37317144 entropy T*S EENTRO = 0.04213015 eigenvalues EBANDS = -2200.32660280 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45283344 eV energy without entropy = -383.49496360 energy(sigma->0) = -383.46687683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.2104694E-01 (-0.1272704E-01) number of electron 184.0000075 magnetization augmentation part 6.1553020 magnetization Broyden mixing: rms(total) = 0.60656E-01 rms(broyden)= 0.60396E-01 rms(prec ) = 0.73402E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1266 2.1542 2.1542 1.0620 1.0620 0.8582 0.8582 0.4321 0.4321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.33827823 -Hartree energ DENC = -20703.62451121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.67300159 PAW double counting = 18998.57689534 -18854.19372234 entropy T*S EENTRO = 0.04488656 eigenvalues EBANDS = -2192.48832028 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43178650 eV energy without entropy = -383.47667307 energy(sigma->0) = -383.44674869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1069019E-01 (-0.4575078E-02) number of electron 184.0000074 magnetization augmentation part 6.1526917 magnetization Broyden mixing: rms(total) = 0.29759E-01 rms(broyden)= 0.29590E-01 rms(prec ) = 0.40926E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2278 2.6461 2.6461 1.1029 1.1029 0.9049 0.9049 0.9148 0.4139 0.4139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.33827823 -Hartree energ DENC = -20714.86063216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.85506347 PAW double counting = 18989.09470298 -18844.68809573 entropy T*S EENTRO = 0.04385513 eigenvalues EBANDS = -2181.44597383 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42109632 eV energy without entropy = -383.46495144 energy(sigma->0) = -383.43571469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2414566E-02 (-0.1563862E-02) number of electron 184.0000074 magnetization augmentation part 6.1511103 magnetization Broyden mixing: rms(total) = 0.27901E-01 rms(broyden)= 0.27839E-01 rms(prec ) = 0.34621E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2177 2.9677 2.5773 1.1276 1.1276 1.0806 0.9118 0.9118 0.6173 0.4276 0.4276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.33827823 -Hartree energ DENC = -20733.45734054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11976262 PAW double counting = 18964.78486564 -18820.34184819 entropy T*S EENTRO = 0.04554547 eigenvalues EBANDS = -2163.14965057 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41868175 eV energy without entropy = -383.46422722 energy(sigma->0) = -383.43386357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5114433E-02 (-0.1073775E-02) number of electron 184.0000074 magnetization augmentation part 6.1507409 magnetization Broyden mixing: rms(total) = 0.32030E-01 rms(broyden)= 0.31947E-01 rms(prec ) = 0.37266E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1947 3.3056 2.5173 1.1386 1.1386 0.9412 0.9412 1.0615 0.7238 0.4539 0.4539 0.4656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.33827823 -Hartree energ DENC = -20740.23970298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19258013 PAW double counting = 18956.02787285 -18811.57983439 entropy T*S EENTRO = 0.04748283 eigenvalues EBANDS = -2156.45217845 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42379618 eV energy without entropy = -383.47127902 energy(sigma->0) = -383.43962380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.4419573E-02 (-0.2682754E-03) number of electron 184.0000074 magnetization augmentation part 6.1498609 magnetization Broyden mixing: rms(total) = 0.15158E-01 rms(broyden)= 0.15071E-01 rms(prec ) = 0.19510E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2628 3.7607 2.5210 1.5834 1.1482 1.1482 0.9478 0.9478 0.8768 0.8768 0.4420 0.4420 0.4586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.33827823 -Hartree energ DENC = -20745.87315502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24003214 PAW double counting = 18945.12727661 -18800.67458259 entropy T*S EENTRO = 0.04844460 eigenvalues EBANDS = -2150.87621532 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42821576 eV energy without entropy = -383.47666035 energy(sigma->0) = -383.44436396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1183336E-01 (-0.5586836E-03) number of electron 184.0000074 magnetization augmentation part 6.1485975 magnetization Broyden mixing: rms(total) = 0.22888E-01 rms(broyden)= 0.22815E-01 rms(prec ) = 0.25770E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2617 3.9155 2.5595 1.8721 0.9805 0.9805 1.2479 1.0560 1.0560 0.6989 0.6989 0.4401 0.4401 0.4559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.33827823 -Hartree energ DENC = -20754.01065888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29220817 PAW double counting = 18933.52938903 -18789.07544750 entropy T*S EENTRO = 0.05120305 eigenvalues EBANDS = -2142.80672681 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44004912 eV energy without entropy = -383.49125217 energy(sigma->0) = -383.45711680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5265395E-02 (-0.3610696E-03) number of electron 184.0000074 magnetization augmentation part 6.1491725 magnetization Broyden mixing: rms(total) = 0.11726E-01 rms(broyden)= 0.11701E-01 rms(prec ) = 0.13311E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2648 4.2061 2.6075 2.1654 1.3309 0.9979 0.9979 1.0441 1.0441 0.7818 0.7818 0.4386 0.4386 0.4366 0.4366 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.33827823 -Hartree energ DENC = -20756.41960662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29484812 PAW double counting = 18932.29412946 -18787.83985850 entropy T*S EENTRO = 0.05043549 eigenvalues EBANDS = -2140.40524628 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44531451 eV energy without entropy = -383.49575000 energy(sigma->0) = -383.46212634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.4374080E-02 (-0.1037760E-03) number of electron 184.0000074 magnetization augmentation part 6.1495134 magnetization Broyden mixing: rms(total) = 0.11105E-01 rms(broyden)= 0.11088E-01 rms(prec ) = 0.12245E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2864 4.6031 2.5194 2.2801 1.4140 1.0139 1.0139 1.0474 1.0474 0.8926 0.8926 0.6218 0.6218 0.4383 0.4383 0.4518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.33827823 -Hartree energ DENC = -20758.37203495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30011554 PAW double counting = 18933.17826440 -18788.72326261 entropy T*S EENTRO = 0.05010791 eigenvalues EBANDS = -2138.46286269 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44968859 eV energy without entropy = -383.49979650 energy(sigma->0) = -383.46639123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.3534420E-02 (-0.4771433E-04) number of electron 184.0000074 magnetization augmentation part 6.1496381 magnetization Broyden mixing: rms(total) = 0.10455E-01 rms(broyden)= 0.10443E-01 rms(prec ) = 0.11655E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3709 5.6437 2.8614 2.4561 1.2045 1.2045 1.1905 1.1007 1.1007 0.9068 0.9068 0.6856 0.6856 0.6440 0.4386 0.4386 0.4661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.33827823 -Hartree energ DENC = -20759.94269675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30650611 PAW double counting = 18934.89265509 -18790.43616051 entropy T*S EENTRO = 0.05047489 eigenvalues EBANDS = -2136.90398567 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45322301 eV energy without entropy = -383.50369790 energy(sigma->0) = -383.47004798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5830895E-02 (-0.4791259E-04) number of electron 184.0000074 magnetization augmentation part 6.1491177 magnetization Broyden mixing: rms(total) = 0.64318E-02 rms(broyden)= 0.64099E-02 rms(prec ) = 0.70875E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3660 5.8844 2.8022 2.4223 1.4624 1.4624 1.1795 1.0062 1.0062 0.9906 0.9906 0.6557 0.6557 0.6814 0.6814 0.4388 0.4388 0.4628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.33827823 -Hartree energ DENC = -20761.93173937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30936681 PAW double counting = 18937.91906223 -18793.46244815 entropy T*S EENTRO = 0.05002387 eigenvalues EBANDS = -2134.92330312 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45905391 eV energy without entropy = -383.50907777 energy(sigma->0) = -383.47572853 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1912484E-02 (-0.2892451E-04) number of electron 184.0000074 magnetization augmentation part 6.1490626 magnetization Broyden mixing: rms(total) = 0.40655E-02 rms(broyden)= 0.40499E-02 rms(prec ) = 0.46946E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3927 6.4359 2.9784 2.3509 1.3997 1.2797 1.2797 1.2244 1.2244 1.0681 1.0681 0.7740 0.7740 0.6422 0.6422 0.4388 0.4388 0.5851 0.4642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.33827823 -Hartree energ DENC = -20762.25983825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30753090 PAW double counting = 18938.24121292 -18793.78362425 entropy T*S EENTRO = 0.05014438 eigenvalues EBANDS = -2134.59637591 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46096639 eV energy without entropy = -383.51111077 energy(sigma->0) = -383.47768118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.3415647E-02 (-0.2025295E-04) number of electron 184.0000074 magnetization augmentation part 6.1491040 magnetization Broyden mixing: rms(total) = 0.30474E-02 rms(broyden)= 0.30334E-02 rms(prec ) = 0.34607E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4478 6.7540 3.2715 2.3051 2.3051 1.4906 1.4906 1.1404 1.1404 0.9885 0.9885 0.9808 0.6605 0.6605 0.6911 0.6911 0.4388 0.4388 0.6086 0.4629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.33827823 -Hartree energ DENC = -20762.87586648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30306817 PAW double counting = 18940.47280564 -18796.01439364 entropy T*S EENTRO = 0.05020237 eigenvalues EBANDS = -2133.98018191 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46438204 eV energy without entropy = -383.51458440 energy(sigma->0) = -383.48111616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2320709E-02 (-0.1305376E-04) number of electron 184.0000074 magnetization augmentation part 6.1490946 magnetization Broyden mixing: rms(total) = 0.28083E-02 rms(broyden)= 0.28063E-02 rms(prec ) = 0.31194E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4882 7.4417 3.5767 2.2645 2.2645 1.4729 1.4729 1.2888 1.2888 1.0325 1.0325 0.9467 0.9467 0.7432 0.7432 0.6532 0.6532 0.4388 0.4388 0.6016 0.4634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.33827823 -Hartree energ DENC = -20763.15411814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29961173 PAW double counting = 18942.41503923 -18797.95635964 entropy T*S EENTRO = 0.05027108 eigenvalues EBANDS = -2133.70113084 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46670275 eV energy without entropy = -383.51697383 energy(sigma->0) = -383.48345977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1151686E-02 (-0.4267262E-05) number of electron 184.0000074 magnetization augmentation part 6.1490336 magnetization Broyden mixing: rms(total) = 0.14933E-02 rms(broyden)= 0.14913E-02 rms(prec ) = 0.16619E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5372 7.7416 4.1166 2.4928 2.4928 1.8571 1.2998 1.2998 0.9903 0.9903 1.1304 1.1304 1.0199 1.0199 0.6590 0.6590 0.7230 0.7230 0.4388 0.4388 0.5944 0.4634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.33827823 -Hartree energ DENC = -20763.34652771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29797252 PAW double counting = 18942.51533912 -18798.05680444 entropy T*S EENTRO = 0.05022407 eigenvalues EBANDS = -2133.50804182 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46785443 eV energy without entropy = -383.51807850 energy(sigma->0) = -383.48459579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.7115260E-03 (-0.3285230E-05) number of electron 184.0000074 magnetization augmentation part 6.1489672 magnetization Broyden mixing: rms(total) = 0.11349E-02 rms(broyden)= 0.11282E-02 rms(prec ) = 0.12625E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5370 7.8489 4.4147 2.4130 2.4130 1.6024 1.6024 1.3505 1.3505 1.1190 1.1190 1.0064 1.0064 1.0376 0.6550 0.6550 0.8046 0.7400 0.7400 0.4388 0.4388 0.5943 0.4634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.33827823 -Hartree energ DENC = -20763.39941932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29678572 PAW double counting = 18942.22831291 -18797.77001146 entropy T*S EENTRO = 0.05025566 eigenvalues EBANDS = -2133.45447328 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46856596 eV energy without entropy = -383.51882162 energy(sigma->0) = -383.48531785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.2569283E-03 (-0.7912739E-06) number of electron 184.0000074 magnetization augmentation part 6.1489521 magnetization Broyden mixing: rms(total) = 0.42423E-03 rms(broyden)= 0.42258E-03 rms(prec ) = 0.50485E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5974 8.1542 4.9111 2.5893 2.5893 2.0954 2.0954 1.2913 1.2913 1.1552 1.0976 1.0976 0.9956 0.9956 0.8354 0.8354 0.6560 0.6560 0.7336 0.7336 0.4388 0.4388 0.4634 0.5899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.33827823 -Hartree energ DENC = -20763.44207996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29637437 PAW double counting = 18942.24432405 -18797.78619634 entropy T*S EENTRO = 0.05019165 eigenvalues EBANDS = -2133.41142049 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46882289 eV energy without entropy = -383.51901454 energy(sigma->0) = -383.48555344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2788767E-03 (-0.1332466E-05) number of electron 184.0000074 magnetization augmentation part 6.1489475 magnetization Broyden mixing: rms(total) = 0.59543E-03 rms(broyden)= 0.59338E-03 rms(prec ) = 0.66609E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5845 8.2472 5.0299 2.6704 2.6704 2.0201 2.0201 1.3067 1.3067 1.0167 1.0167 1.0804 1.0530 1.0530 0.9926 0.9926 0.8297 0.6553 0.6553 0.7384 0.7384 0.4388 0.4388 0.4634 0.5928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.33827823 -Hartree energ DENC = -20763.47677550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29592114 PAW double counting = 18941.71111060 -18797.25302535 entropy T*S EENTRO = 0.05014782 eigenvalues EBANDS = -2133.37646430 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46910176 eV energy without entropy = -383.51924958 energy(sigma->0) = -383.48581770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.6659356E-04 (-0.2138427E-06) number of electron 184.0000074 magnetization augmentation part 6.1489444 magnetization Broyden mixing: rms(total) = 0.34445E-03 rms(broyden)= 0.34419E-03 rms(prec ) = 0.38732E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6162 8.3295 5.3965 3.0156 2.6202 2.0809 2.0809 1.3229 1.3229 1.1733 1.1620 1.1620 1.1328 1.1328 1.0077 1.0077 0.8751 0.8629 0.6556 0.6556 0.7377 0.7377 0.4388 0.4388 0.4634 0.5922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.33827823 -Hartree energ DENC = -20763.49366049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29614777 PAW double counting = 18941.52831109 -18797.07018440 entropy T*S EENTRO = 0.05017714 eigenvalues EBANDS = -2133.35994329 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46916836 eV energy without entropy = -383.51934550 energy(sigma->0) = -383.48589407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.7548577E-04 (-0.3838117E-06) number of electron 184.0000074 magnetization augmentation part 6.1489470 magnetization Broyden mixing: rms(total) = 0.48532E-03 rms(broyden)= 0.48412E-03 rms(prec ) = 0.52391E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6304 8.5194 5.8244 3.1487 2.3381 2.3381 2.3672 1.4553 1.4553 1.1157 1.1157 0.9909 0.9909 1.0862 1.0862 1.0458 1.0458 0.8747 0.8747 0.6558 0.6558 0.7365 0.7365 0.4388 0.4388 0.4634 0.5921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.33827823 -Hartree energ DENC = -20763.50108933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29614458 PAW double counting = 18941.36748994 -18796.90933034 entropy T*S EENTRO = 0.05020906 eigenvalues EBANDS = -2133.35265157 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46924384 eV energy without entropy = -383.51945290 energy(sigma->0) = -383.48598020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1989633E-04 (-0.8494525E-07) number of electron 184.0000074 magnetization augmentation part 6.1489521 magnetization Broyden mixing: rms(total) = 0.19905E-03 rms(broyden)= 0.19801E-03 rms(prec ) = 0.21912E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6261 8.5160 5.9857 3.2170 2.3725 2.2487 2.2487 1.5744 1.5744 1.2055 1.2055 1.2617 1.0116 1.0116 1.0563 1.0563 0.9863 0.9863 0.9208 0.6556 0.6556 0.7371 0.7371 0.4388 0.4388 0.4634 0.7470 0.5917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.33827823 -Hartree energ DENC = -20763.50554563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29609406 PAW double counting = 18941.43751591 -18796.97938377 entropy T*S EENTRO = 0.05018546 eigenvalues EBANDS = -2133.34811359 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46926374 eV energy without entropy = -383.51944920 energy(sigma->0) = -383.48599223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1926692E-04 (-0.1165107E-06) number of electron 184.0000074 magnetization augmentation part 6.1489570 magnetization Broyden mixing: rms(total) = 0.25468E-03 rms(broyden)= 0.25371E-03 rms(prec ) = 0.27512E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6434 8.6558 6.1875 3.4618 2.5715 2.2735 2.1506 2.1506 1.3952 1.3952 1.1315 1.1315 1.0039 1.0039 1.0936 1.0878 1.0878 0.9540 0.9540 0.6557 0.6557 0.7360 0.7360 0.4388 0.4388 0.8046 0.8046 0.4634 0.5918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.33827823 -Hartree energ DENC = -20763.50967804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29611443 PAW double counting = 18941.47212605 -18797.01397350 entropy T*S EENTRO = 0.05018916 eigenvalues EBANDS = -2133.34404493 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46928301 eV energy without entropy = -383.51947217 energy(sigma->0) = -383.48601273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1491815E-04 (-0.5095054E-07) number of electron 184.0000074 magnetization augmentation part 6.1489491 magnetization Broyden mixing: rms(total) = 0.10804E-03 rms(broyden)= 0.10677E-03 rms(prec ) = 0.11864E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6576 8.7892 6.3938 4.0027 2.5999 2.3086 2.2218 2.2218 1.3693 1.3693 1.1503 1.1503 1.0146 1.0146 1.1462 1.0816 1.0816 0.9380 0.9380 0.6557 0.6557 0.4388 0.4388 0.7362 0.7362 0.8768 0.8768 0.8070 0.4634 0.5919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.33827823 -Hartree energ DENC = -20763.51457797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29612381 PAW double counting = 18941.43533560 -18796.97716835 entropy T*S EENTRO = 0.05019858 eigenvalues EBANDS = -2133.33919342 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46929793 eV energy without entropy = -383.51949650 energy(sigma->0) = -383.48603078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6914512E-05 (-0.3168393E-07) number of electron 184.0000074 magnetization augmentation part 6.1489491 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14406.33827823 -Hartree energ DENC = -20763.51732200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29611256 PAW double counting = 18941.42008186 -18796.96189024 entropy T*S EENTRO = 0.05020401 eigenvalues EBANDS = -2133.33647486 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46930484 eV energy without entropy = -383.51950885 energy(sigma->0) = -383.48603951 -------------------------------------------------------------------------------------------------------- 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 -57.9647 4 -57.6545 5 -57.5636 6 -58.0275 7 -93.0630 8 -93.5198 9 -93.0458 10 -92.7746 11 -92.7660 12 -93.1859 13 -93.5828 14 -93.1337 15 -92.8183 16 -92.7848 17 -79.3646 18 -79.7063 19 -80.4333 20 -80.2470 21 -79.5220 22 -79.8184 23 -80.5047 24 -80.3071 25 -71.9717 26 -72.2116 27 -72.2389 28 -71.9326 29 -72.1478 30 -72.3234 31 -41.7011 32 -41.6072 33 -43.4080 34 -41.2170 35 -41.1720 36 -41.2775 37 -41.7601 38 -41.7962 39 -41.7294 40 -44.7546 41 -44.6909 42 -39.7524 43 -39.7409 44 -39.6979 45 -39.7705 46 -39.7133 47 -39.7972 48 -42.9136 49 -42.9268 50 -42.9076 51 -42.9740 52 -41.7768 53 -41.6920 54 -43.5475 55 -41.4112 56 -41.3588 57 -41.4965 58 -41.8220 59 -41.8491 60 -41.7973 61 -44.8255 62 -44.7571 63 -39.9079 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 4998.91201 3984.65259 5422.76089 645.75946 -455.67324 1350.85006 Hartree 6974.94977 6118.57170 7669.99590 545.94976 -383.94922 1301.00507 E(xc) -723.89717 -724.19201 -723.99066 0.27459 -0.30212 -0.05750 Local -13965.18877-12092.22159-15060.35708 -1183.86422 818.00009 -2653.69756 n-local -65.25271 -62.99614 -64.73939 -0.05715 -0.19533 -1.37088 augment 10.94227 10.20236 10.08008 -0.35911 1.45728 -0.05190 Kinetic 2746.42318 2742.35981 2722.62490 -7.33141 20.80118 3.61219 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.3486730 -10.8605493 -10.8626249 0.3719040 0.1386509 0.2894814 in kB -1.8422677 -1.9333918 -1.9337613 0.0662062 0.0246826 0.0515334 external PRESSURE = -1.9031402 kB Pullay 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0.616E-03 0.129E-03 -.761E+02 0.573E+02 -.449E+02 0.818E+02 -.615E+02 0.464E+02 -.567E+01 0.414E+01 -.147E+01 0.507E-03 -.328E-03 0.935E-04 -.705E+02 0.118E+02 0.649E+02 0.756E+02 -.102E+02 -.696E+02 -.515E+01 -.153E+01 0.478E+01 -.529E-04 -.153E-04 0.382E-04 -.352E+02 0.833E+02 -.330E+02 0.372E+02 -.887E+02 0.373E+02 -.194E+01 0.538E+01 -.431E+01 -.325E-04 0.400E-04 -.796E-04 ----------------------------------------------------------------------------------------------- 0.390E+02 -.586E+02 -.316E+02 0.227E-12 0.156E-12 0.149E-12 -.390E+02 0.586E+02 0.316E+02 -.786E-03 0.145E-02 -.580E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.30820 10.55547 4.77345 0.007371 -0.003122 -0.006432 7.86739 7.95240 4.04102 0.000173 -0.015649 0.005892 3.96141 9.13100 3.29297 -0.000045 -0.005134 -0.002090 19.49817 12.76125 7.41615 0.032196 0.029692 0.005680 16.60942 11.60966 7.44332 0.028900 0.021160 0.004441 17.99933 15.50393 7.41425 -0.002828 -0.006360 -0.000809 7.92555 9.81547 4.14687 0.015109 -0.000866 -0.004505 4.90786 10.72531 3.55829 0.004966 -0.020084 0.011566 10.66997 10.80079 5.28790 -0.012100 -0.031714 -0.009914 13.33825 9.50689 5.29452 0.047146 -0.002982 0.018946 11.10105 8.45724 7.15435 -0.002924 0.001072 -0.009111 18.31629 11.48539 6.69995 0.020028 0.008067 -0.026991 19.42738 14.49433 6.74390 -0.034539 -0.005040 -0.024226 19.22201 8.43201 6.64464 0.018235 0.001746 -0.013449 17.27503 6.40382 5.58768 0.014302 0.025702 -0.011079 17.12167 7.32257 8.51321 0.006606 -0.018883 0.011829 8.30317 10.47582 2.67916 -0.004268 -0.005771 -0.017524 9.12593 10.22123 5.21024 -0.016890 0.003335 -0.003859 5.64289 11.24156 2.14438 -0.006742 0.009278 -0.013471 3.84779 11.94645 3.96337 -0.015326 0.011807 0.009964 18.24039 11.65077 5.05296 -0.013057 0.010746 0.053411 18.90532 9.99022 7.06246 0.015102 -0.004183 0.002488 19.29930 14.27874 5.08633 0.012584 -0.000814 0.008180 20.85388 15.32210 6.97867 0.026738 -0.005380 -0.018595 11.71172 9.54186 5.91231 -0.057480 -0.013134 0.021092 10.22694 9.21318 8.43442 0.005946 0.000661 0.012208 13.98989 11.10335 5.38019 -0.044916 0.036198 -0.038688 17.86177 7.38903 6.91569 -0.008604 -0.006426 -0.005152 18.17818 7.69713 9.81760 -0.003387 0.010918 -0.000551 18.32627 5.15031 5.02774 -0.005451 -0.008333 0.010638 5.96039 9.98287 5.65030 -0.005193 0.000399 0.003879 6.54413 11.57182 5.13594 0.001181 0.006027 -0.000707 7.53834 10.87989 2.21775 0.001838 -0.003195 0.000412 7.71278 7.49192 5.02805 -0.005210 -0.006029 0.010585 8.81873 7.57078 3.64003 0.000259 0.002328 -0.000855 7.06439 7.60982 3.37099 -0.006571 0.001862 -0.005461 3.16603 9.25482 2.54179 0.001908 0.001547 0.003363 3.49516 8.77577 4.22574 0.001123 0.006388 -0.004591 4.63352 8.33471 2.93846 -0.005578 0.000186 0.001948 5.08761 11.70370 1.49653 0.001686 -0.000372 0.002729 2.99575 11.70023 4.35402 0.006039 -0.006497 -0.000463 11.16168 11.19889 3.94046 0.005783 0.009249 -0.012850 10.63638 11.97581 6.20275 -0.001864 0.027321 0.023493 14.06634 8.46434 6.08691 -0.009969 0.011217 -0.014473 13.40893 9.16226 3.84715 -0.016495 -0.043935 -0.066851 10.15697 7.47435 6.54950 0.000997 -0.001754 -0.001610 12.28545 7.77210 7.74261 0.002555 -0.000114 -0.001729 9.27884 9.54303 8.27078 -0.018198 -0.000372 -0.008286 10.70675 9.82114 9.09449 -0.000115 0.001326 0.002405 14.68891 11.40216 4.70430 0.016634 -0.025299 -0.080313 14.16685 11.54790 6.27687 -0.085242 0.014104 0.032040 19.37387 12.79196 8.51233 0.002414 -0.001689 -0.001225 20.51979 12.38653 7.22968 0.027914 0.005899 -0.002020 18.61331 12.49713 4.72566 -0.010999 -0.014678 0.005925 16.60735 11.41015 8.52310 0.034640 0.018228 0.075753 15.95801 10.86564 6.96524 0.024368 -0.049613 0.014028 16.17027 12.60550 7.27305 0.015172 -0.003453 0.018890 17.97645 16.51239 6.97316 0.002140 0.001125 0.001019 18.06076 15.61388 8.50863 0.001063 0.004430 -0.006157 17.03701 15.02059 7.18657 0.004971 0.005519 0.001411 19.53858 15.02702 4.51679 0.001330 -0.002197 0.000645 20.86574 16.02220 7.64764 0.000661 0.026909 0.024433 19.56842 8.33149 5.19251 -0.002290 0.002418 0.015818 20.39837 8.02478 7.46614 -0.002225 0.001356 0.001678 16.02252 5.76438 6.08003 -0.010499 -0.004586 0.004946 17.03006 7.26127 4.39344 0.000567 -0.004154 0.007657 16.00571 8.30972 8.60645 -0.004162 -0.001908 0.006060 16.60621 5.93280 8.68805 0.006785 0.008241 -0.001608 18.37569 8.66947 10.04080 -0.001068 -0.009253 -0.002897 18.98919 7.11557 10.01401 0.000350 0.002325 0.001030 19.06457 5.37159 4.36386 0.001090 0.000271 -0.005411 18.61211 4.39437 5.64654 -0.004633 0.003916 -0.012527 ----------------------------------------------------------------------------------- total drift: -0.007962 -0.010698 -0.003407 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4693048399 eV energy without entropy= -383.5195088521 energy(sigma->0) = -383.48603951 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.958 0.318 1.949 9 0.678 0.962 0.266 1.905 10 0.679 0.987 0.240 1.905 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 0.275 1.914 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 2.953 0.010 4.204 24 1.245 2.945 0.010 4.200 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 3.175 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 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.152 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 0.165 51 0.162 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 0.164 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 55.78 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): 751.900 User time (sec): 671.551 System time (sec): 80.349 Elapsed time (sec): 751.817 Maximum memory used (kb): 1302952. Average memory used (kb): N/A Minor page faults: 410785 Major page faults: 0 Voluntary context switches: 12666