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 06:43:35 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 0.215 0.529 0.313- 31 1.08 32 1.13 8 1.80 7 1.82 2 0.259 0.391 0.285- 34 1.09 36 1.10 35 1.10 7 1.83 3 0.132 0.459 0.217- 39 1.12 37 1.13 38 1.13 8 1.88 4 0.663 0.652 0.489- 53 1.09 52 1.13 12 1.71 13 1.80 5 0.588 0.586 0.582- 12 2.08 6 0.601 0.781 0.488- 60 1.12 58 1.13 59 1.14 13 1.98 7 0.265 0.482 0.281- 18 1.67 1 1.82 2 1.83 17 1.98 8 0.170 0.531 0.232- 19 1.68 20 1.73 1 1.80 3 1.88 9 0.361 0.549 0.369- 42 1.31 43 1.32 51 1.70 25 1.71 18 1.79 10 0.429 0.455 0.306- 45 1.37 44 1.62 25 1.95 27 2.12 11 0.373 0.419 0.482- 46 1.47 47 1.48 25 1.78 26 1.79 12 0.626 0.589 0.466- 4 1.71 22 1.72 5 2.08 13 0.654 0.733 0.440- 24 1.70 4 1.80 23 1.86 6 1.98 14 0.642 0.429 0.458- 64 1.54 63 1.61 28 1.77 22 1.78 15 0.577 0.320 0.378- 65 1.54 30 1.57 66 1.62 28 1.79 16 2.63 16 0.554 0.356 0.541- 67 1.67 28 1.71 15 2.63 17 0.264 0.471 0.150- 7 1.98 18 0.312 0.510 0.325- 7 1.67 9 1.79 19 0.194 0.565 0.141- 40 1.01 8 1.68 20 0.140 0.587 0.295- 41 1.04 8 1.73 21 0.576 0.598 0.359- 22 0.655 0.515 0.475- 12 1.72 14 1.78 23 0.675 0.705 0.330- 13 1.86 24 0.696 0.786 0.466- 62 0.86 13 1.70 25 0.390 0.481 0.404- 9 1.71 11 1.78 10 1.95 26 0.335 0.447 0.567- 48 1.03 49 1.23 11 1.79 27 0.418 0.555 0.263- 51 1.10 10 2.12 28 0.596 0.373 0.467- 16 1.71 14 1.77 15 1.79 29 0.627 0.394 0.662- 70 0.46 69 1.02 30 0.589 0.265 0.307- 71 1.09 15 1.57 31 0.203 0.502 0.370- 1 1.08 32 0.228 0.581 0.325- 1 1.13 33 0.256 0.544 0.133- 34 0.252 0.356 0.339- 2 1.09 35 0.289 0.365 0.261- 2 1.10 36 0.232 0.383 0.235- 2 1.10 37 0.107 0.475 0.165- 3 1.13 38 0.112 0.450 0.281- 3 1.13 39 0.149 0.411 0.198- 3 1.12 40 0.168 0.588 0.112- 19 1.01 41 0.107 0.572 0.298- 20 1.04 42 0.378 0.572 0.295- 9 1.31 43 0.355 0.598 0.428- 9 1.32 44 0.468 0.432 0.375- 10 1.62 45 0.437 0.420 0.230- 10 1.37 46 0.344 0.373 0.433- 11 1.47 47 0.414 0.382 0.509- 11 1.48 48 0.307 0.471 0.544- 26 1.03 49 0.348 0.499 0.602- 26 1.23 50 0.489 0.545 0.304- 51 0.406 0.585 0.319- 27 1.10 9 1.70 52 0.653 0.643 0.560- 4 1.13 53 0.699 0.648 0.475- 4 1.09 54 0.613 0.619 0.308- 55 0.571 0.602 0.660- 56 0.602 0.507 0.549- 57 0.550 0.612 0.514- 58 0.596 0.832 0.456- 6 1.13 59 0.601 0.790 0.564- 6 1.14 60 0.567 0.761 0.482- 6 1.12 61 0.655 0.756 0.282- 62 0.693 0.814 0.509- 24 0.86 63 0.648 0.423 0.352- 14 1.61 64 0.684 0.409 0.511- 14 1.54 65 0.529 0.306 0.410- 15 1.54 66 0.562 0.371 0.301- 15 1.62 67 0.521 0.401 0.605- 16 1.67 68 0.559 0.278 0.589- 69 0.600 0.425 0.659- 29 1.02 70 0.621 0.374 0.673- 29 0.46 71 0.619 0.273 0.268- 30 1.09 72 0.603 0.206 0.349- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The distance between some ions is very small. Please check the | | nearest-neighbor list in the OUTCAR file. | | I HOPE YOU KNOW WHAT YOU ARE DOING! | | | ----------------------------------------------------------------------------- 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) 0.215126200 0.529032550 0.312576820 0.258791120 0.391117650 0.284830520 0.131710450 0.458569300 0.217421080 0.663066630 0.651557370 0.488526880 0.587942280 0.585736300 0.581940440 0.601317210 0.781286090 0.488356060 0.264565510 0.481970060 0.280927810 0.170446710 0.531477520 0.232201740 0.360894410 0.549299080 0.369212620 0.429250020 0.455302830 0.306132490 0.372893650 0.419442510 0.482273360 0.626094700 0.588528290 0.466182030 0.653500260 0.732643340 0.439916710 0.641685180 0.428859490 0.458274360 0.577436470 0.319916920 0.378455020 0.554446130 0.355659650 0.540781990 0.264470430 0.470857880 0.149688320 0.312018300 0.510483880 0.325096900 0.193537390 0.564962480 0.140802350 0.140098180 0.587358360 0.295431750 0.575501010 0.598228300 0.358814680 0.654846510 0.514562790 0.474829570 0.674840520 0.705390270 0.329509130 0.695510710 0.786237050 0.466003660 0.390435330 0.481090290 0.404400900 0.335173530 0.447099650 0.566764060 0.418434670 0.554842900 0.262687440 0.596057060 0.373485170 0.466765830 0.626764380 0.393600640 0.662091510 0.589062610 0.265253280 0.306975080 0.202585590 0.502027980 0.370007500 0.227917540 0.581178310 0.324730150 0.255537330 0.543711810 0.133452150 0.251664580 0.356224510 0.339003330 0.288610690 0.364677600 0.260681680 0.232449840 0.383484230 0.235030700 0.106934760 0.475431230 0.165392540 0.112428940 0.449595810 0.281384420 0.149499320 0.411263080 0.198193370 0.167582680 0.588404180 0.112098790 0.106927670 0.572239070 0.298360500 0.377734600 0.571872870 0.294547820 0.355001500 0.597779320 0.427529520 0.467822800 0.431515460 0.375220510 0.437004080 0.419695320 0.229514010 0.343962410 0.373174320 0.432958510 0.413506950 0.382120660 0.508614790 0.307000110 0.470918590 0.544383970 0.348383700 0.498835460 0.602409960 0.488881160 0.545456860 0.303647520 0.405540320 0.584873160 0.318628160 0.652565700 0.643461670 0.560034240 0.698815060 0.648233720 0.475407820 0.612614040 0.618743110 0.308409080 0.571004130 0.602163240 0.660383470 0.601781960 0.506705890 0.548727410 0.549892420 0.612034800 0.513680910 0.595983270 0.831840330 0.455950720 0.601292790 0.789697060 0.563737370 0.566781660 0.760527960 0.481536830 0.654526640 0.755557710 0.282108260 0.692901400 0.813954830 0.509447890 0.647885580 0.422809350 0.352235510 0.683591950 0.408793790 0.511303420 0.529358650 0.306491060 0.410285750 0.562290480 0.371303020 0.300927050 0.520532380 0.400890630 0.604817230 0.559469980 0.278124660 0.589414140 0.599992600 0.425049020 0.658627380 0.620992870 0.373758780 0.672728710 0.619263890 0.273043260 0.267782660 0.603248330 0.205782220 0.348599160 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) 0.21512620 0.52903255 0.31257682 0.25879112 0.39111765 0.28483052 0.13171045 0.45856930 0.21742108 0.66306663 0.65155737 0.48852688 0.58794228 0.58573630 0.58194044 0.60131721 0.78128609 0.48835606 0.26456551 0.48197006 0.28092781 0.17044671 0.53147752 0.23220174 0.36089441 0.54929908 0.36921262 0.42925002 0.45530283 0.30613249 0.37289365 0.41944251 0.48227336 0.62609470 0.58852829 0.46618203 0.65350026 0.73264334 0.43991671 0.64168518 0.42885949 0.45827436 0.57743647 0.31991692 0.37845502 0.55444613 0.35565965 0.54078199 0.26447043 0.47085788 0.14968832 0.31201830 0.51048388 0.32509690 0.19353739 0.56496248 0.14080235 0.14009818 0.58735836 0.29543175 0.57550101 0.59822830 0.35881468 0.65484651 0.51456279 0.47482957 0.67484052 0.70539027 0.32950913 0.69551071 0.78623705 0.46600366 0.39043533 0.48109029 0.40440090 0.33517353 0.44709965 0.56676406 0.41843467 0.55484290 0.26268744 0.59605706 0.37348517 0.46676583 0.62676438 0.39360064 0.66209151 0.58906261 0.26525328 0.30697508 0.20258559 0.50202798 0.37000750 0.22791754 0.58117831 0.32473015 0.25553733 0.54371181 0.13345215 0.25166458 0.35622451 0.33900333 0.28861069 0.36467760 0.26068168 0.23244984 0.38348423 0.23503070 0.10693476 0.47543123 0.16539254 0.11242894 0.44959581 0.28138442 0.14949932 0.41126308 0.19819337 0.16758268 0.58840418 0.11209879 0.10692767 0.57223907 0.29836050 0.37773460 0.57187287 0.29454782 0.35500150 0.59777932 0.42752952 0.46782280 0.43151546 0.37522051 0.43700408 0.41969532 0.22951401 0.34396241 0.37317432 0.43295851 0.41350695 0.38212066 0.50861479 0.30700011 0.47091859 0.54438397 0.34838370 0.49883546 0.60240996 0.48888116 0.54545686 0.30364752 0.40554032 0.58487316 0.31862816 0.65256570 0.64346167 0.56003424 0.69881506 0.64823372 0.47540782 0.61261404 0.61874311 0.30840908 0.57100413 0.60216324 0.66038347 0.60178196 0.50670589 0.54872741 0.54989242 0.61203480 0.51368091 0.59598327 0.83184033 0.45595072 0.60129279 0.78969706 0.56373737 0.56678166 0.76052796 0.48153683 0.65452664 0.75555771 0.28210826 0.69290140 0.81395483 0.50944789 0.64788558 0.42280935 0.35223551 0.68359195 0.40879379 0.51130342 0.52935865 0.30649106 0.41028575 0.56229048 0.37130302 0.30092705 0.52053238 0.40089063 0.60481723 0.55946998 0.27812466 0.58941414 0.59999260 0.42504902 0.65862738 0.62099287 0.37375878 0.67272871 0.61926389 0.27304326 0.26778266 0.60324833 0.20578222 0.34859916 position of ions in cartesian coordinates (Angst): 6.45378600 10.58065100 4.68865230 7.76373360 7.82235300 4.27245780 3.95131350 9.17138600 3.26131620 19.89199890 13.03114740 7.32790320 17.63826840 11.71472600 8.72910660 18.03951630 15.62572180 7.32534090 7.93696530 9.63940120 4.21391715 5.11340130 10.62955040 3.48302610 10.82683230 10.98598160 5.53818930 12.87750060 9.10605660 4.59198735 11.18680950 8.38885020 7.23410040 18.78284100 11.77056580 6.99273045 19.60500780 14.65286680 6.59875065 19.25055540 8.57718980 6.87411540 17.32309410 6.39833840 5.67682530 16.63338390 7.11319300 8.11172985 7.93411290 9.41715760 2.24532480 9.36054900 10.20967760 4.87645350 5.80612170 11.29924960 2.11203525 4.20294540 11.74716720 4.43147625 17.26503030 11.96456600 5.38222020 19.64539530 10.29125580 7.12244355 20.24521560 14.10780540 4.94263695 20.86532130 15.72474100 6.99005490 11.71305990 9.62180580 6.06601350 10.05520590 8.94199300 8.50146090 12.55304010 11.09685800 3.94031160 17.88171180 7.46970340 7.00148745 18.80293140 7.87201280 9.93137265 17.67187830 5.30506560 4.60462620 6.07756770 10.04055960 5.55011250 6.83752620 11.62356620 4.87095225 7.66611990 10.87423620 2.00178225 7.54993740 7.12449020 5.08504995 8.65832070 7.29355200 3.91022520 6.97349520 7.66968460 3.52546050 3.20804280 9.50862460 2.48088810 3.37286820 8.99191620 4.22076630 4.48497960 8.22526160 2.97290055 5.02748040 11.76808360 1.68148185 3.20783010 11.44478140 4.47540750 11.33203800 11.43745740 4.41821730 10.65004500 11.95558640 6.41294280 14.03468400 8.63030920 5.62830765 13.11012240 8.39390640 3.44271015 10.31887230 7.46348640 6.49437765 12.40520850 7.64241320 7.62922185 9.21000330 9.41837180 8.16575955 10.45151100 9.97670920 9.03614940 14.66643480 10.90913720 4.55471280 12.16620960 11.69746320 4.77942240 19.57697100 12.86923340 8.40051360 20.96445180 12.96467440 7.13111730 18.37842120 12.37486220 4.62613620 17.13012390 12.04326480 9.90575205 18.05345880 10.13411780 8.23091115 16.49677260 12.24069600 7.70521365 17.87949810 16.63680660 6.83926080 18.03878370 15.79394120 8.45606055 17.00344980 15.21055920 7.22305245 19.63579920 15.11115420 4.23162390 20.78704200 16.27909660 7.64171835 19.43656740 8.45618700 5.28353265 20.50775850 8.17587580 7.66955130 15.88075950 6.12982120 6.15428625 16.86871440 7.42606040 4.51390575 15.61597140 8.01781260 9.07225845 16.78409940 5.56249320 8.84121210 17.99977800 8.50098040 9.87941070 18.62978610 7.47517560 10.09093065 18.57791670 5.46086520 4.01673990 18.09744990 4.11564440 5.22898740 -------------------------------------------------------------------------------------------------------- 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 563002. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7970. 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 2382 Maximum index for augmentation-charges 1422 (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) : 0.1426861E+04 (-0.4369462E+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 = 13348.59329903 -Hartree energ DENC = -18930.94849148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 417.07230993 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.08199140 eigenvalues EBANDS = -1053.62438747 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1426.86069079 eV energy without entropy = 1426.94268220 energy(sigma->0) = 1426.88802126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1167740E+04 (-0.1099672E+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 = 13348.59329903 -Hartree energ DENC = -18930.94849148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 417.07230993 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04857977 eigenvalues EBANDS = -2221.49470228 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 259.12094715 eV energy without entropy = 259.07236738 energy(sigma->0) = 259.10475390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5479174E+03 (-0.5396449E+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 = 13348.59329903 -Hartree energ DENC = -18930.94849148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 417.07230993 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2769.37512098 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -288.79645551 eV energy without entropy = -288.80805132 energy(sigma->0) = -288.80032078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7562126E+02 (-0.7459599E+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 = 13348.59329903 -Hartree energ DENC = -18930.94849148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 417.07230993 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01176687 eigenvalues EBANDS = -2844.99655339 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.41771685 eV energy without entropy = -364.42948372 energy(sigma->0) = -364.42163914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.2288576E+01 (-0.2278243E+01) number of electron 183.9999976 magnetization augmentation part 7.9307893 magnetization Broyden mixing: rms(total) = 0.43995E+01 rms(broyden)= 0.43959E+01 rms(prec ) = 0.45794E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13348.59329903 -Hartree energ DENC = -18930.94849148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 417.07230993 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01220021 eigenvalues EBANDS = -2847.28556255 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.70629267 eV energy without entropy = -366.71849288 energy(sigma->0) = -366.71035940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4996234E+02 (-0.1882807E+02) number of electron 183.9999991 magnetization augmentation part 5.4493949 magnetization Broyden mixing: rms(total) = 0.21755E+01 rms(broyden)= 0.21732E+01 rms(prec ) = 0.22217E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9668 0.9668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13348.59329903 -Hartree energ DENC = -19348.08605321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 441.56423320 PAW double counting = 9452.65167838 -9306.54500864 entropy T*S EENTRO = 0.01159588 eigenvalues EBANDS = -2400.17540386 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -316.74395361 eV energy without entropy = -316.75554950 energy(sigma->0) = -316.74781891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.3489039E+01 (-0.1836010E+01) number of electron 183.9999977 magnetization augmentation part 5.5853142 magnetization Broyden mixing: rms(total) = 0.11444E+01 rms(broyden)= 0.11437E+01 rms(prec ) = 0.11790E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0726 0.9281 1.2171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13348.59329903 -Hartree energ DENC = -19402.72958812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.82464556 PAW double counting = 12594.62689829 -12448.25580425 entropy T*S EENTRO = 0.03338493 eigenvalues EBANDS = -2345.58945606 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -313.25491502 eV energy without entropy = -313.28829995 energy(sigma->0) = -313.26604333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1361496E+01 (-0.5353835E+00) number of electron 183.9999983 magnetization augmentation part 5.5012833 magnetization Broyden mixing: rms(total) = 0.65415E+00 rms(broyden)= 0.65358E+00 rms(prec ) = 0.68433E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1732 1.8176 1.0379 0.6641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13348.59329903 -Hartree energ DENC = -19475.96762046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.65040267 PAW double counting = 14422.07477111 -14276.01432057 entropy T*S EENTRO = 0.01159723 eigenvalues EBANDS = -2274.48325412 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -311.89341951 eV energy without entropy = -311.90501674 energy(sigma->0) = -311.89728526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.8364293E+00 (-0.3121326E+00) number of electron 183.9999980 magnetization augmentation part 5.4845417 magnetization Broyden mixing: rms(total) = 0.27549E+00 rms(broyden)= 0.27467E+00 rms(prec ) = 0.29381E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1758 2.1291 1.1883 0.7860 0.5998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13348.59329903 -Hartree energ DENC = -19531.14670540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 451.59685507 PAW double counting = 15716.97702418 -15570.96910633 entropy T*S EENTRO = 0.01216384 eigenvalues EBANDS = -2221.36222623 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -311.05699023 eV energy without entropy = -311.06915407 energy(sigma->0) = -311.06104484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1534969E+00 (-0.9867390E-01) number of electron 183.9999980 magnetization augmentation part 5.5329961 magnetization Broyden mixing: rms(total) = 0.13517E+00 rms(broyden)= 0.13462E+00 rms(prec ) = 0.15339E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1312 2.2133 1.1099 1.1099 0.6676 0.5555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13348.59329903 -Hartree energ DENC = -19561.20407795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 452.72819565 PAW double counting = 16081.62264207 -15935.61395029 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -2192.28290329 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.90349335 eV energy without entropy = -310.91508918 energy(sigma->0) = -310.90735863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5917156E-01 (-0.3098427E-01) number of electron 183.9999980 magnetization augmentation part 5.4881909 magnetization Broyden mixing: rms(total) = 0.95432E-01 rms(broyden)= 0.95193E-01 rms(prec ) = 0.10883E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1061 2.1660 1.5524 0.8957 0.8957 0.6309 0.4960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13348.59329903 -Hartree energ DENC = -19579.39782432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 453.31355497 PAW double counting = 16144.80698645 -15998.79516413 entropy T*S EENTRO = 0.01161778 eigenvalues EBANDS = -2174.61849718 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.84432179 eV energy without entropy = -310.85593957 energy(sigma->0) = -310.84819438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2180937E-01 (-0.6776105E-02) number of electron 183.9999980 magnetization augmentation part 5.4910885 magnetization Broyden mixing: rms(total) = 0.54836E-01 rms(broyden)= 0.54760E-01 rms(prec ) = 0.68832E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1973 2.2710 2.2710 1.0279 1.0279 0.6556 0.6556 0.4720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13348.59329903 -Hartree energ DENC = -19590.37310994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 453.49406254 PAW double counting = 16106.68664728 -15960.63665064 entropy T*S EENTRO = 0.01159703 eigenvalues EBANDS = -2163.84006332 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.82251242 eV energy without entropy = -310.83410946 energy(sigma->0) = -310.82637810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1542700E-01 (-0.2631533E-02) number of electron 183.9999980 magnetization augmentation part 5.4954729 magnetization Broyden mixing: rms(total) = 0.27596E-01 rms(broyden)= 0.27568E-01 rms(prec ) = 0.40370E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1991 2.4755 2.4755 1.0523 1.0523 0.7286 0.7286 0.6123 0.4675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13348.59329903 -Hartree energ DENC = -19607.48670168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 453.75503002 PAW double counting = 16055.63799201 -15909.52385058 entropy T*S EENTRO = 0.01159866 eigenvalues EBANDS = -2147.03615848 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.80708543 eV energy without entropy = -310.81868408 energy(sigma->0) = -310.81095164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.9454074E-03 (-0.9309806E-03) number of electron 183.9999980 magnetization augmentation part 5.4942238 magnetization Broyden mixing: rms(total) = 0.20042E-01 rms(broyden)= 0.20032E-01 rms(prec ) = 0.30029E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2016 2.5307 2.5307 1.2138 0.9571 0.9571 0.9182 0.6527 0.5811 0.4728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13348.59329903 -Hartree energ DENC = -19617.96816128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 453.91962880 PAW double counting = 16039.81646083 -15893.68363530 entropy T*S EENTRO = 0.01159900 eigenvalues EBANDS = -2136.73892751 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.80803083 eV energy without entropy = -310.81962983 energy(sigma->0) = -310.81189716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1046840E-01 (-0.6057860E-03) number of electron 183.9999980 magnetization augmentation part 5.4895376 magnetization Broyden mixing: rms(total) = 0.14740E-01 rms(broyden)= 0.14732E-01 rms(prec ) = 0.22587E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2650 2.8156 2.5500 1.6392 1.2283 0.9348 0.9348 0.7613 0.7169 0.6002 0.4693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13348.59329903 -Hartree energ DENC = -19626.38503391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 454.02083068 PAW double counting = 16032.17285038 -15886.03384385 entropy T*S EENTRO = 0.01159946 eigenvalues EBANDS = -2128.43990661 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.81849923 eV energy without entropy = -310.83009868 energy(sigma->0) = -310.82236571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1768305E-01 (-0.4714729E-03) number of electron 183.9999980 magnetization augmentation part 5.4908605 magnetization Broyden mixing: rms(total) = 0.89218E-02 rms(broyden)= 0.89115E-02 rms(prec ) = 0.13801E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3875 4.0980 2.4971 2.2213 1.2000 0.9391 0.9391 0.8565 0.7232 0.7232 0.5968 0.4684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13348.59329903 -Hartree energ DENC = -19636.93847764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 454.09760295 PAW double counting = 16020.69137803 -15874.53489184 entropy T*S EENTRO = 0.01159840 eigenvalues EBANDS = -2117.99839681 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.83618228 eV energy without entropy = -310.84778068 energy(sigma->0) = -310.84004842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1278162E-01 (-0.4501591E-03) number of electron 183.9999980 magnetization augmentation part 5.4900090 magnetization Broyden mixing: rms(total) = 0.57896E-02 rms(broyden)= 0.57831E-02 rms(prec ) = 0.81747E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4384 4.9775 2.5206 2.2269 1.2155 0.9359 0.9359 0.9970 0.9970 0.6955 0.6955 0.5953 0.4685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13348.59329903 -Hartree energ DENC = -19645.03141860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 454.16019613 PAW double counting = 16015.30166589 -15869.13737079 entropy T*S EENTRO = 0.01159880 eigenvalues EBANDS = -2109.98863996 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.84896390 eV energy without entropy = -310.86056270 energy(sigma->0) = -310.85283017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7655732E-02 (-0.1544253E-03) number of electron 183.9999980 magnetization augmentation part 5.4893005 magnetization Broyden mixing: rms(total) = 0.42699E-02 rms(broyden)= 0.42647E-02 rms(prec ) = 0.57960E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4479 5.3376 2.4610 2.3056 1.5169 1.1153 0.8891 0.8891 0.8877 0.8877 0.7831 0.4686 0.6847 0.5968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13348.59329903 -Hartree energ DENC = -19648.27455563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 454.17845602 PAW double counting = 16014.27743253 -15868.11285630 entropy T*S EENTRO = 0.01159894 eigenvalues EBANDS = -2106.77169983 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.85661963 eV energy without entropy = -310.86821858 energy(sigma->0) = -310.86048595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.7385219E-02 (-0.3757439E-04) number of electron 183.9999980 magnetization augmentation part 5.4891836 magnetization Broyden mixing: rms(total) = 0.24914E-02 rms(broyden)= 0.24903E-02 rms(prec ) = 0.36625E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5891 6.4856 2.7752 2.5917 2.0885 1.1520 0.9007 0.9007 0.9809 0.9809 0.8847 0.4686 0.7386 0.7027 0.5970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13348.59329903 -Hartree energ DENC = -19649.89102242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 454.17757942 PAW double counting = 16017.82867167 -15871.66409936 entropy T*S EENTRO = 0.01159897 eigenvalues EBANDS = -2105.16173775 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.86400485 eV energy without entropy = -310.87560383 energy(sigma->0) = -310.86787118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6791269E-02 (-0.5154216E-04) number of electron 183.9999980 magnetization augmentation part 5.4892680 magnetization Broyden mixing: rms(total) = 0.15801E-02 rms(broyden)= 0.15794E-02 rms(prec ) = 0.21705E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6189 6.8864 3.2032 2.2460 2.2460 1.3132 1.3132 0.8829 0.8829 0.9745 0.9745 0.8589 0.4685 0.7329 0.7028 0.5972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13348.59329903 -Hartree energ DENC = -19651.40931098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 454.17345140 PAW double counting = 16020.91393190 -15874.74924296 entropy T*S EENTRO = 0.01159888 eigenvalues EBANDS = -2103.64622899 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.87079612 eV energy without entropy = -310.88239501 energy(sigma->0) = -310.87466242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2803067E-02 (-0.1371154E-04) number of electron 183.9999980 magnetization augmentation part 5.4892802 magnetization Broyden mixing: rms(total) = 0.97009E-03 rms(broyden)= 0.96978E-03 rms(prec ) = 0.13876E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6657 7.3080 3.6071 2.3293 2.3293 1.8073 1.2079 0.8908 0.8908 1.0261 1.0261 0.4686 0.8652 0.8652 0.5971 0.7280 0.7037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13348.59329903 -Hartree energ DENC = -19651.69052127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 454.16727338 PAW double counting = 16020.61377287 -15874.44874487 entropy T*S EENTRO = 0.01159888 eigenvalues EBANDS = -2103.36198282 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.87359919 eV energy without entropy = -310.88519807 energy(sigma->0) = -310.87746548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1842293E-02 (-0.9304240E-05) number of electron 183.9999980 magnetization augmentation part 5.4891754 magnetization Broyden mixing: rms(total) = 0.65764E-03 rms(broyden)= 0.65733E-03 rms(prec ) = 0.90529E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7010 7.4951 4.1545 2.4389 2.4389 1.7916 1.2317 1.2317 0.8929 0.8929 1.0400 1.0400 0.4686 0.8837 0.8837 0.5971 0.7341 0.7015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13348.59329903 -Hartree energ DENC = -19651.90096411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 454.16440383 PAW double counting = 16020.49659150 -15874.33142392 entropy T*S EENTRO = 0.01159890 eigenvalues EBANDS = -2103.15065230 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.87544148 eV energy without entropy = -310.88704039 energy(sigma->0) = -310.87930778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.8853981E-03 (-0.3690296E-05) number of electron 183.9999980 magnetization augmentation part 5.4890944 magnetization Broyden mixing: rms(total) = 0.47877E-03 rms(broyden)= 0.47835E-03 rms(prec ) = 0.63039E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7616 7.9831 4.7596 2.6049 2.6049 1.7480 1.7480 0.8963 0.8963 1.0487 1.0487 0.4686 1.0357 1.0357 0.8997 0.8997 0.5972 0.7036 0.7298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13348.59329903 -Hartree energ DENC = -19652.00170098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 454.16336611 PAW double counting = 16020.26501929 -15874.09986604 entropy T*S EENTRO = 0.01159895 eigenvalues EBANDS = -2103.04974883 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.87632688 eV energy without entropy = -310.88792583 energy(sigma->0) = -310.88019320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.5172889E-03 (-0.2060458E-05) number of electron 183.9999980 magnetization augmentation part 5.4891635 magnetization Broyden mixing: rms(total) = 0.27366E-03 rms(broyden)= 0.27302E-03 rms(prec ) = 0.36743E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7868 8.1797 5.1016 2.8224 2.4385 2.1037 1.7526 1.1865 1.1865 0.8987 0.8987 0.4686 1.0407 1.0407 0.9849 0.9072 0.9072 0.5972 0.7028 0.7315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13348.59329903 -Hartree energ DENC = -19652.07283851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 454.16263806 PAW double counting = 16019.78709823 -15873.62181848 entropy T*S EENTRO = 0.01159891 eigenvalues EBANDS = -2102.97852699 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.87684417 eV energy without entropy = -310.88844308 energy(sigma->0) = -310.88071047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2306805E-03 (-0.6593722E-06) number of electron 183.9999980 magnetization augmentation part 5.4891351 magnetization Broyden mixing: rms(total) = 0.15474E-03 rms(broyden)= 0.15464E-03 rms(prec ) = 0.21915E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8186 8.3482 5.5633 3.1446 2.5339 2.2746 1.5431 1.5431 1.2626 0.8976 0.8976 1.0659 1.0659 0.4686 0.5972 0.9460 0.9460 0.9196 0.9196 0.7031 0.7306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13348.59329903 -Hartree energ DENC = -19652.10168614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 454.16270993 PAW double counting = 16019.85175644 -15873.68655347 entropy T*S EENTRO = 0.01159893 eigenvalues EBANDS = -2102.94990517 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.87707485 eV energy without entropy = -310.88867378 energy(sigma->0) = -310.88094116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1312076E-03 (-0.5365085E-06) number of electron 183.9999980 magnetization augmentation part 5.4891221 magnetization Broyden mixing: rms(total) = 0.16542E-03 rms(broyden)= 0.16526E-03 rms(prec ) = 0.19440E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8406 8.4434 5.8744 3.5121 2.5400 2.2941 1.6916 1.4942 1.2624 1.2624 1.2933 0.8982 0.8982 1.0148 1.0148 0.4686 0.8900 0.8900 0.5972 0.8787 0.7029 0.7315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13348.59329903 -Hartree energ DENC = -19652.11260516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 454.16244116 PAW double counting = 16019.80867214 -15873.64351225 entropy T*S EENTRO = 0.01159891 eigenvalues EBANDS = -2102.93880549 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.87720606 eV energy without entropy = -310.88880497 energy(sigma->0) = -310.88107236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5677183E-04 (-0.1795883E-06) number of electron 183.9999980 magnetization augmentation part 5.4891172 magnetization Broyden mixing: rms(total) = 0.71479E-04 rms(broyden)= 0.71420E-04 rms(prec ) = 0.94517E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8508 8.5254 6.2609 3.7728 2.4787 2.4787 1.9988 1.3037 1.3037 1.4212 0.4686 0.8977 0.8977 1.0375 1.0375 1.1336 0.5972 0.9040 0.9040 0.7028 0.7318 0.9303 0.9303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13348.59329903 -Hartree energ DENC = -19652.12324784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 454.16232102 PAW double counting = 16019.75448840 -15873.58927393 entropy T*S EENTRO = 0.01159892 eigenvalues EBANDS = -2102.92815403 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.87726283 eV energy without entropy = -310.88886175 energy(sigma->0) = -310.88112914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2591832E-04 (-0.1141989E-06) number of electron 183.9999980 magnetization augmentation part 5.4891352 magnetization Broyden mixing: rms(total) = 0.86701E-04 rms(broyden)= 0.86654E-04 rms(prec ) = 0.98221E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8678 8.5825 6.5435 3.9288 2.7240 2.4516 2.0788 1.7140 1.2395 1.2395 1.2034 1.2034 0.8977 0.8977 0.4686 1.0545 1.0545 0.5972 0.9098 0.9098 0.9137 0.9137 0.7029 0.7312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13348.59329903 -Hartree energ DENC = -19652.12789792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 454.16224073 PAW double counting = 16019.79142725 -15873.62618715 entropy T*S EENTRO = 0.01159892 eigenvalues EBANDS = -2102.92347520 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.87728875 eV energy without entropy = -310.88888767 energy(sigma->0) = -310.88115505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1548485E-04 (-0.5384306E-07) number of electron 183.9999980 magnetization augmentation part 5.4891313 magnetization Broyden mixing: rms(total) = 0.36794E-04 rms(broyden)= 0.36729E-04 rms(prec ) = 0.47251E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9114 8.7936 6.8428 4.4808 2.9068 2.4650 2.4650 1.7341 1.2400 1.2400 1.3727 0.4686 0.8976 0.8976 1.0824 1.0824 1.2041 0.5972 0.9058 0.9058 0.9787 0.9787 0.7028 0.7316 0.9001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13348.59329903 -Hartree energ DENC = -19652.13134545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 454.16224937 PAW double counting = 16019.85369750 -15873.68848722 entropy T*S EENTRO = 0.01159893 eigenvalues EBANDS = -2102.92002199 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.87730423 eV energy without entropy = -310.88890316 energy(sigma->0) = -310.88117054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1070011E-04 (-0.4643774E-07) number of electron 183.9999980 magnetization augmentation part 5.4891225 magnetization Broyden mixing: rms(total) = 0.45326E-04 rms(broyden)= 0.45282E-04 rms(prec ) = 0.49460E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9028 8.8498 6.9968 4.6349 3.0056 2.4123 2.4123 1.8137 1.1931 1.1931 1.5669 1.2286 1.2286 0.4686 0.8977 0.8977 0.5972 1.0434 1.0434 0.7028 0.7317 0.9047 0.9047 0.9673 0.9673 0.9090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13348.59329903 -Hartree energ DENC = -19652.13538030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 454.16225188 PAW double counting = 16019.84274974 -15873.67754035 entropy T*S EENTRO = 0.01159892 eigenvalues EBANDS = -2102.91599946 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.87731493 eV energy without entropy = -310.88891385 energy(sigma->0) = -310.88118124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3142070E-05 (-0.1501880E-07) number of electron 183.9999980 magnetization augmentation part 5.4891225 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13348.59329903 -Hartree energ DENC = -19652.13536179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 454.16218521 PAW double counting = 16019.81348318 -15873.64824826 entropy T*S EENTRO = 0.01159892 eigenvalues EBANDS = -2102.91597996 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.87731807 eV energy without entropy = -310.88891700 energy(sigma->0) = -310.88118438 -------------------------------------------------------------------------------------------------------- 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 -57.7257 2 -57.3204 3 -58.3993 4 -58.1773 5 -59.1315 6 -58.4477 7 -93.3015 8 -93.6181 9 -94.1178 10 -94.4729 11 -93.3982 12 -94.5381 13 -94.2221 14 -94.0423 15 -94.1649 16 -94.9594 17 -78.5892 18 -79.7025 19 -80.7521 20 -79.8934 21 -79.4448 22 -80.2532 23 -80.4133 24 -80.1453 25 -72.5118 26 -72.9736 27 -73.3877 28 -73.5761 29 -72.5423 30 -74.3414 31 -42.1451 32 -41.7979 33 -41.1925 34 -41.2078 35 -41.1286 36 -41.1758 37 -41.9375 38 -41.8335 39 -41.7659 40 -44.6589 41 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----------------------------------------------------------------------------------- 6.45379 10.58065 4.68865 1.802168 0.110389 0.014098 7.76373 7.82235 4.27246 0.106936 -1.671411 0.339540 3.95131 9.17139 3.26132 -0.254642 -0.136206 -0.021177 19.89200 13.03115 7.32790 1.498168 1.671252 1.229299 17.63827 11.71473 8.72911 -2.489103 -0.564042 -2.915354 18.03952 15.62572 7.32534 -1.128247 0.460348 -0.423906 7.93697 9.63940 4.21392 1.807469 -0.887807 -3.342259 5.11340 10.62955 3.48303 -0.607145 0.783557 1.450430 10.82683 10.98598 5.53819 -5.771933 -8.315115 1.104816 12.87750 9.10606 4.59199 1.009721 5.635365 5.414126 11.18681 8.38885 7.23410 -0.994162 0.887248 -0.600817 18.78284 11.77057 6.99273 -4.430004 -3.425962 0.446518 19.60501 14.65287 6.59875 1.306706 1.521492 -0.592272 19.25056 8.57719 6.87412 2.791390 0.680436 -0.595967 17.32309 6.39834 5.67683 -3.310033 7.150267 0.831703 16.63338 7.11319 8.11173 0.801584 -1.173995 4.228979 7.93411 9.41716 2.24532 -0.480585 6.064221 2.504044 9.36055 10.20968 4.87645 0.256050 1.110685 0.647237 5.80612 11.29925 2.11204 -2.080130 0.716351 -0.425749 4.20295 11.74717 4.43148 -2.810230 -1.066402 -1.025725 17.26503 11.96457 5.38222 7.136855 1.168315 -0.044679 19.64540 10.29126 7.12244 -1.998982 -0.113592 -1.162021 20.24522 14.10781 4.94264 -4.539221 5.295726 -0.844724 20.86532 15.72474 6.99005 0.166435 -6.064590 -6.675518 11.71306 9.62181 6.06601 0.735542 -1.305629 -0.664257 10.05521 8.94199 8.50146 2.183492 4.295701 1.874624 12.55304 11.09686 3.94031 3.088703 -1.766542 1.007982 17.88171 7.46970 7.00149 -0.595870 -0.644000 -0.717428 18.80293 7.87201 9.93137 85.399521 204.445732 -84.190740 17.67188 5.30507 4.60463 5.698700 -8.490998 -1.768795 6.07757 10.04056 5.55011 -0.183473 0.313940 0.837955 6.83753 11.62357 4.87095 -0.782429 -0.630148 0.270764 7.66612 10.87424 2.00178 0.708454 -4.937938 0.513054 7.54994 7.12449 5.08505 -0.478836 0.535698 0.875494 8.65832 7.29355 3.91023 0.216434 0.473379 -0.595469 6.97350 7.66968 3.52546 0.002961 -0.242506 -0.147021 3.20804 9.50862 2.48089 0.476824 -0.654989 0.398147 3.37287 8.99192 4.22077 0.590472 0.134975 -0.824808 4.48498 8.22526 2.97290 -0.574638 0.655149 -0.035274 5.02748 11.76808 1.68148 1.254845 -0.212693 -0.096970 3.20783 11.44478 4.47541 2.378113 1.006334 -0.127403 11.33204 11.43746 4.41822 -2.707653 1.720938 -6.075034 10.65005 11.95559 6.41294 -0.655025 3.103289 3.006913 14.03468 8.63031 5.62831 -1.003030 0.247872 -1.237109 13.11012 8.39391 3.44271 -0.489754 -1.367457 -2.332742 10.31887 7.46349 6.49438 -0.200848 -0.502285 -0.162838 12.40521 7.64241 7.62922 0.063371 0.130673 0.492507 9.21000 9.41837 8.16576 -0.295536 -0.703447 -0.577257 10.45151 9.97671 9.03615 -0.775743 -3.838285 -1.487202 14.66643 10.90914 4.55471 -1.467196 -0.402162 -0.730377 12.16621 11.69746 4.77942 5.995649 0.708238 -0.223159 19.57697 12.86923 8.40051 1.001927 0.847301 -0.280303 20.96445 12.96467 7.13112 0.228364 -0.613786 0.038567 18.37842 12.37486 4.62614 -4.167223 -1.373245 2.540483 17.13012 12.04326 9.90575 1.849223 -1.235824 -3.609546 18.05346 10.13412 8.23091 -1.880095 2.582292 1.783470 16.49677 12.24070 7.70521 2.161800 -1.620314 2.541213 17.87950 16.63681 6.83926 0.583825 -0.641432 0.416778 18.03878 15.79394 8.45606 0.828873 -0.219660 -1.109869 17.00345 15.21056 7.22305 0.695083 -0.462140 -0.365747 19.63580 15.11115 4.23162 2.625598 -4.047723 2.547692 20.78704 16.27910 7.64172 -0.906851 5.469364 6.378552 19.43657 8.45619 5.28353 -0.183189 0.059467 1.313320 20.50776 8.17588 7.66955 -1.001594 -0.335520 -0.631351 15.88076 6.12982 6.15429 0.432139 -0.217296 0.742591 16.86871 7.42606 4.51391 0.492914 -0.476709 1.038757 15.61597 8.01781 9.07226 1.210635 -0.801015 -1.724877 16.78410 5.56249 8.84121 -0.379273 2.106000 -1.203319 17.99978 8.50098 9.87941 0.553010 1.038411 0.592829 18.62979 7.47518 10.09093 -87.162572 -205.444910 83.342678 18.57792 5.46087 4.01674 -1.895567 -0.185802 0.907007 18.09745 4.11564 5.22899 -1.459142 3.663172 -2.083103 ----------------------------------------------------------------------------------- total drift: 0.003956 -0.071321 0.001141 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -310.8773180745 eV energy without entropy= -310.8889169976 energy(sigma->0) = -310.88118438 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.676 1.526 0.014 2.217 2 0.677 1.517 0.018 2.212 3 0.665 1.466 0.016 2.147 4 0.687 1.552 0.015 2.254 5 0.690 1.117 0.004 1.811 6 0.664 1.433 0.015 2.112 7 0.674 0.897 0.263 1.834 8 0.680 0.960 0.306 1.945 9 0.717 1.039 0.292 2.047 10 0.689 0.824 0.134 1.646 11 0.682 0.964 0.212 1.858 12 0.687 0.801 0.233 1.721 13 0.665 0.876 0.250 1.791 14 0.666 0.849 0.206 1.721 15 0.697 1.004 0.288 1.989 16 0.697 0.813 0.130 1.640 17 1.295 2.657 0.003 3.955 18 1.236 2.915 0.003 4.154 19 1.259 2.900 0.011 4.170 20 1.259 2.869 0.009 4.137 21 1.308 2.603 0.003 3.914 22 1.265 2.852 0.006 4.123 23 1.292 2.687 0.005 3.983 24 1.245 3.006 0.014 4.265 25 0.987 2.124 0.007 3.118 26 0.994 2.076 0.013 3.083 27 1.098 1.824 0.012 2.935 28 0.987 2.152 0.008 3.147 29 1.113 2.490 0.029 3.633 30 1.026 2.063 0.013 3.102 31 0.162 0.002 0.000 0.165 32 0.153 0.002 0.000 0.155 33 0.091 0.001 0.000 0.091 34 0.163 0.002 0.000 0.165 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.156 0.002 0.000 0.158 38 0.155 0.002 0.000 0.157 39 0.155 0.002 0.000 0.157 40 0.146 0.005 0.000 0.151 41 0.139 0.004 0.000 0.143 42 0.177 0.004 0.000 0.181 43 0.172 0.001 0.000 0.173 44 0.137 0.000 0.000 0.137 45 0.160 0.001 0.000 0.161 46 0.155 0.001 0.000 0.156 47 0.151 0.001 0.000 0.152 48 0.159 0.004 0.000 0.164 49 0.125 0.002 0.000 0.126 50 0.100 0.000 0.000 0.100 51 0.154 0.005 0.000 0.159 52 0.150 0.002 0.000 0.153 53 0.158 0.002 0.000 0.160 54 0.096 0.001 0.000 0.097 55 0.120 0.001 0.000 0.121 56 0.107 0.001 0.000 0.108 57 0.109 0.000 0.000 0.109 58 0.156 0.002 0.000 0.158 59 0.152 0.002 0.000 0.154 60 0.157 0.002 0.000 0.159 61 0.097 0.001 0.000 0.098 62 0.197 0.010 0.001 0.208 63 0.141 0.000 0.000 0.141 64 0.142 0.001 0.000 0.143 65 0.143 0.001 0.000 0.144 66 0.139 0.000 0.000 0.139 67 0.124 0.000 0.000 0.125 68 0.125 0.000 0.000 0.126 69 0.164 0.004 0.000 0.168 70 0.508 0.034 0.002 0.545 71 0.141 0.003 0.000 0.145 72 0.107 0.001 0.000 0.108 -------------------------------------------------- tot 33.64 52.97 2.54 89.15 total amount of memory used by VASP MPI-rank0 563002. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7970. 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): 746.706 User time (sec): 658.613 System time (sec): 88.093 Elapsed time (sec): 748.552 Maximum memory used (kb): 1291140. Average memory used (kb): N/A Minor page faults: 437637 Major page faults: 0 Voluntary context switches: 12929