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 09:59:01 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 0.214 0.527 0.323- 31 1.10 32 1.10 8 1.85 7 1.88 2 0.266 0.396 0.276- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.136 0.456 0.225- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.651 0.640 0.488- 53 1.10 52 1.11 12 1.86 13 1.86 5 0.557 0.581 0.507- 56 1.10 55 1.10 57 1.11 12 1.85 6 0.597 0.776 0.488- 60 1.10 59 1.10 58 1.10 13 1.88 7 0.268 0.490 0.282- 18 1.64 17 1.65 2 1.87 1 1.88 8 0.167 0.535 0.243- 20 1.67 19 1.68 1 1.85 3 1.87 9 0.359 0.540 0.358- 42 1.48 43 1.50 18 1.65 25 1.75 10 0.445 0.473 0.350- 44 1.48 45 1.51 27 1.73 25 1.74 11 0.373 0.421 0.482- 46 1.49 47 1.49 26 1.73 25 1.74 12 0.611 0.577 0.446- 21 1.64 22 1.65 5 1.85 4 1.86 13 0.645 0.727 0.443- 24 1.67 23 1.68 4 1.86 6 1.88 14 0.638 0.422 0.437- 63 1.48 64 1.49 22 1.64 28 1.74 15 0.572 0.321 0.365- 66 1.47 65 1.49 30 1.73 28 1.78 16 0.567 0.366 0.562- 68 1.48 67 1.51 29 1.72 28 1.76 17 0.280 0.521 0.183- 33 0.98 7 1.65 18 0.307 0.512 0.354- 7 1.64 9 1.65 19 0.191 0.562 0.149- 40 0.97 8 1.68 20 0.132 0.596 0.272- 41 0.97 8 1.67 21 0.601 0.585 0.339- 54 0.97 12 1.64 22 0.630 0.501 0.466- 14 1.64 12 1.65 23 0.640 0.715 0.333- 61 0.97 13 1.68 24 0.692 0.770 0.457- 62 0.98 13 1.67 25 0.392 0.475 0.398- 10 1.74 11 1.74 9 1.75 26 0.344 0.460 0.569- 49 1.02 48 1.02 11 1.73 27 0.458 0.557 0.342- 51 1.01 50 1.02 10 1.73 28 0.592 0.371 0.455- 14 1.74 16 1.76 15 1.78 29 0.603 0.386 0.648- 69 1.00 70 1.01 16 1.72 30 0.606 0.258 0.328- 72 1.02 71 1.03 15 1.73 31 0.203 0.499 0.382- 1 1.10 32 0.222 0.578 0.347- 1 1.10 33 0.255 0.543 0.153- 17 0.98 34 0.261 0.373 0.342- 2 1.10 35 0.298 0.377 0.249- 2 1.10 36 0.239 0.380 0.231- 2 1.10 37 0.109 0.462 0.175- 3 1.10 38 0.120 0.438 0.288- 3 1.10 39 0.158 0.415 0.202- 3 1.10 40 0.173 0.585 0.106- 19 0.97 41 0.104 0.583 0.298- 20 0.97 42 0.375 0.559 0.269- 9 1.48 43 0.358 0.598 0.421- 9 1.50 44 0.473 0.429 0.406- 10 1.48 45 0.447 0.447 0.255- 10 1.51 46 0.342 0.372 0.444- 11 1.49 47 0.413 0.388 0.522- 11 1.49 48 0.313 0.476 0.557- 26 1.02 49 0.360 0.491 0.612- 26 1.02 50 0.489 0.566 0.314- 27 1.02 51 0.456 0.582 0.400- 27 1.01 52 0.645 0.642 0.561- 4 1.11 53 0.686 0.625 0.477- 4 1.10 54 0.615 0.624 0.311- 21 0.97 55 0.559 0.579 0.580- 5 1.10 56 0.540 0.537 0.482- 5 1.10 57 0.538 0.627 0.488- 5 1.11 58 0.596 0.827 0.459- 6 1.10 59 0.599 0.782 0.561- 6 1.10 60 0.564 0.752 0.473- 6 1.10 61 0.648 0.752 0.293- 23 0.97 62 0.692 0.803 0.504- 24 0.98 63 0.649 0.417 0.341- 14 1.48 64 0.677 0.401 0.492- 14 1.49 65 0.530 0.289 0.400- 15 1.49 66 0.564 0.364 0.287- 15 1.47 67 0.529 0.415 0.569- 16 1.51 68 0.550 0.297 0.573- 16 1.48 69 0.608 0.434 0.664- 29 1.00 70 0.629 0.357 0.662- 29 1.01 71 0.631 0.269 0.284- 30 1.03 72 0.616 0.219 0.368- 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) 0.214077520 0.527103530 0.323424640 0.265895820 0.396391160 0.276079480 0.135904930 0.455579770 0.225364330 0.651161450 0.640310880 0.488350090 0.557475810 0.581429070 0.506992460 0.596663210 0.775920210 0.487884730 0.267958800 0.489715720 0.282482830 0.167411990 0.535237450 0.243111840 0.358542470 0.539583820 0.358020980 0.444777220 0.472917630 0.349537020 0.373293550 0.421447490 0.482402950 0.610952760 0.576894300 0.446004540 0.645050420 0.726557700 0.442845070 0.637766010 0.422202180 0.437043810 0.571764610 0.321259090 0.365437020 0.567180300 0.366045500 0.561643190 0.280399360 0.520590730 0.183262190 0.306747210 0.511517860 0.353794090 0.191470010 0.562144950 0.148748300 0.131855030 0.595713020 0.272012350 0.600874210 0.585371490 0.338952580 0.629630480 0.500602840 0.465542460 0.639898030 0.715091860 0.332661870 0.692096230 0.769758910 0.456937560 0.392025130 0.474657670 0.398200370 0.344487510 0.459614090 0.568676530 0.458267500 0.556842470 0.341595160 0.591921860 0.370993550 0.455222490 0.602699430 0.385930090 0.647919630 0.606172670 0.257975160 0.328204020 0.202619340 0.498833920 0.382204430 0.222283160 0.577892940 0.347270570 0.255450950 0.542951360 0.153170760 0.260504680 0.373021960 0.341632310 0.297551960 0.377079440 0.249197050 0.239134620 0.379827060 0.231038000 0.109440280 0.462214700 0.175482280 0.120274240 0.438422200 0.287646260 0.157891980 0.415249140 0.201969450 0.172677270 0.584926080 0.106090570 0.103598470 0.582524880 0.297525890 0.374657230 0.559297160 0.268855450 0.358377470 0.597842550 0.420503290 0.472730730 0.429152840 0.405681260 0.447401680 0.446559540 0.255388360 0.341840540 0.371657780 0.444277180 0.413171530 0.387922750 0.521961080 0.312775390 0.476367600 0.557424610 0.360131540 0.490740430 0.612290710 0.488795820 0.565594370 0.313692180 0.456459200 0.581630520 0.400089620 0.645268340 0.641622560 0.561071410 0.686018350 0.624841670 0.477463670 0.614645340 0.624085070 0.311100130 0.558958000 0.578916180 0.580131820 0.540426590 0.536903380 0.481519730 0.538189270 0.626548160 0.487561090 0.595598910 0.826500720 0.458545540 0.598567420 0.781888630 0.560873000 0.564427550 0.751992180 0.472961600 0.647599630 0.751956360 0.293464790 0.692281870 0.803449030 0.503939100 0.648542540 0.417314970 0.340672550 0.676787460 0.401444700 0.492120310 0.530298800 0.289271440 0.399997110 0.563942960 0.364043840 0.287306430 0.529416920 0.415429410 0.569380390 0.550069610 0.297009080 0.572853570 0.608253890 0.433971030 0.663557740 0.629211790 0.356616730 0.661695120 0.631212020 0.269085460 0.283618940 0.615770890 0.219302930 0.368228230 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) 0.21407752 0.52710353 0.32342464 0.26589582 0.39639116 0.27607948 0.13590493 0.45557977 0.22536433 0.65116145 0.64031088 0.48835009 0.55747581 0.58142907 0.50699246 0.59666321 0.77592021 0.48788473 0.26795880 0.48971572 0.28248283 0.16741199 0.53523745 0.24311184 0.35854247 0.53958382 0.35802098 0.44477722 0.47291763 0.34953702 0.37329355 0.42144749 0.48240295 0.61095276 0.57689430 0.44600454 0.64505042 0.72655770 0.44284507 0.63776601 0.42220218 0.43704381 0.57176461 0.32125909 0.36543702 0.56718030 0.36604550 0.56164319 0.28039936 0.52059073 0.18326219 0.30674721 0.51151786 0.35379409 0.19147001 0.56214495 0.14874830 0.13185503 0.59571302 0.27201235 0.60087421 0.58537149 0.33895258 0.62963048 0.50060284 0.46554246 0.63989803 0.71509186 0.33266187 0.69209623 0.76975891 0.45693756 0.39202513 0.47465767 0.39820037 0.34448751 0.45961409 0.56867653 0.45826750 0.55684247 0.34159516 0.59192186 0.37099355 0.45522249 0.60269943 0.38593009 0.64791963 0.60617267 0.25797516 0.32820402 0.20261934 0.49883392 0.38220443 0.22228316 0.57789294 0.34727057 0.25545095 0.54295136 0.15317076 0.26050468 0.37302196 0.34163231 0.29755196 0.37707944 0.24919705 0.23913462 0.37982706 0.23103800 0.10944028 0.46221470 0.17548228 0.12027424 0.43842220 0.28764626 0.15789198 0.41524914 0.20196945 0.17267727 0.58492608 0.10609057 0.10359847 0.58252488 0.29752589 0.37465723 0.55929716 0.26885545 0.35837747 0.59784255 0.42050329 0.47273073 0.42915284 0.40568126 0.44740168 0.44655954 0.25538836 0.34184054 0.37165778 0.44427718 0.41317153 0.38792275 0.52196108 0.31277539 0.47636760 0.55742461 0.36013154 0.49074043 0.61229071 0.48879582 0.56559437 0.31369218 0.45645920 0.58163052 0.40008962 0.64526834 0.64162256 0.56107141 0.68601835 0.62484167 0.47746367 0.61464534 0.62408507 0.31110013 0.55895800 0.57891618 0.58013182 0.54042659 0.53690338 0.48151973 0.53818927 0.62654816 0.48756109 0.59559891 0.82650072 0.45854554 0.59856742 0.78188863 0.56087300 0.56442755 0.75199218 0.47296160 0.64759963 0.75195636 0.29346479 0.69228187 0.80344903 0.50393910 0.64854254 0.41731497 0.34067255 0.67678746 0.40144470 0.49212031 0.53029880 0.28927144 0.39999711 0.56394296 0.36404384 0.28730643 0.52941692 0.41542941 0.56938039 0.55006961 0.29700908 0.57285357 0.60825389 0.43397103 0.66355774 0.62921179 0.35661673 0.66169512 0.63121202 0.26908546 0.28361894 0.61577089 0.21930293 0.36822823 position of ions in cartesian coordinates (Angst): 6.42232560 10.54207060 4.85136960 7.97687460 7.92782320 4.14119220 4.07714790 9.11159540 3.38046495 19.53484350 12.80621760 7.32525135 16.72427430 11.62858140 7.60488690 17.89989630 15.51840420 7.31827095 8.03876400 9.79431440 4.23724245 5.02235970 10.70474900 3.64667760 10.75627410 10.79167640 5.37031470 13.34331660 9.45835260 5.24305530 11.19880650 8.42894980 7.23604425 18.32858280 11.53788600 6.69006810 19.35151260 14.53115400 6.64267605 19.13298030 8.44404360 6.55565715 17.15293830 6.42518180 5.48155530 17.01540900 7.32091000 8.42464785 8.41198080 10.41181460 2.74893285 9.20241630 10.23035720 5.30691135 5.74410030 11.24289900 2.23122450 3.95565090 11.91426040 4.08018525 18.02622630 11.70742980 5.08428870 18.88891440 10.01205680 6.98313690 19.19694090 14.30183720 4.98992805 20.76288690 15.39517820 6.85406340 11.76075390 9.49315340 5.97300555 10.33462530 9.19228180 8.53014795 13.74802500 11.13684940 5.12392740 17.75765580 7.41987100 6.82833735 18.08098290 7.71860180 9.71879445 18.18518010 5.15950320 4.92306030 6.07858020 9.97667840 5.73306645 6.66849480 11.55785880 5.20905855 7.66352850 10.85902720 2.29756140 7.81514040 7.46043920 5.12448465 8.92655880 7.54158880 3.73795575 7.17403860 7.59654120 3.46557000 3.28320840 9.24429400 2.63223420 3.60822720 8.76844400 4.31469390 4.73675940 8.30498280 3.02954175 5.18031810 11.69852160 1.59135855 3.10795410 11.65049760 4.46288835 11.23971690 11.18594320 4.03283175 10.75132410 11.95685100 6.30754935 14.18192190 8.58305680 6.08521890 13.42205040 8.93119080 3.83082540 10.25521620 7.43315560 6.66415770 12.39514590 7.75845500 7.82941620 9.38326170 9.52735200 8.36136915 10.80394620 9.81480860 9.18436065 14.66387460 11.31188740 4.70538270 13.69377600 11.63261040 6.00134430 19.35805020 12.83245120 8.41607115 20.58055050 12.49683340 7.16195505 18.43936020 12.48170140 4.66650195 16.76874000 11.57832360 8.70197730 16.21279770 10.73806760 7.22279595 16.14567810 12.53096320 7.31341635 17.86796730 16.53001440 6.87818310 17.95702260 15.63777260 8.41309500 16.93282650 15.03984360 7.09442400 19.42798890 15.03912720 4.40197185 20.76845610 16.06898060 7.55908650 19.45627620 8.34629940 5.11008825 20.30362380 8.02889400 7.38180465 15.90896400 5.78542880 5.99995665 16.91828880 7.28087680 4.30959645 15.88250760 8.30858820 8.54070585 16.50208830 5.94018160 8.59280355 18.24761670 8.67942060 9.95336610 18.87635370 7.13233460 9.92542680 18.93636060 5.38170920 4.25428410 18.47312670 4.38605860 5.52342345 -------------------------------------------------------------------------------------------------------- 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 563007. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. 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 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) : 0.1448454E+04 (-0.4422809E+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 = 14589.21125139 -Hartree energ DENC = -20105.22837464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.01303681 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03725655 eigenvalues EBANDS = -1105.42876503 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.45435725 eV energy without entropy = 1448.41710071 energy(sigma->0) = 1448.44193840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1217434E+04 (-0.1140370E+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 = 14589.21125139 -Hartree energ DENC = -20105.22837464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.01303681 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05988908 eigenvalues EBANDS = -2322.88556615 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 231.02018867 eV energy without entropy = 230.96029959 energy(sigma->0) = 231.00022564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5952556E+03 (-0.5920636E+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 = 14589.21125139 -Hartree energ DENC = -20105.22837464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.01303681 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02227879 eigenvalues EBANDS = -2918.10351159 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.23536706 eV energy without entropy = -364.25764585 energy(sigma->0) = -364.24279333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6904070E+02 (-0.6878645E+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 = 14589.21125139 -Hartree energ DENC = -20105.22837464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.01303681 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03022813 eigenvalues EBANDS = -2987.15216135 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.27606749 eV energy without entropy = -433.30629562 energy(sigma->0) = -433.28614353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1563191E+01 (-0.1560445E+01) number of electron 184.0000133 magnetization augmentation part 8.2856007 magnetization Broyden mixing: rms(total) = 0.42704E+01 rms(broyden)= 0.42680E+01 rms(prec ) = 0.44306E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14589.21125139 -Hartree energ DENC = -20105.22837464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.01303681 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03086280 eigenvalues EBANDS = -2988.71598694 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.83925840 eV energy without entropy = -434.87012120 energy(sigma->0) = -434.84954600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4600570E+02 (-0.1494864E+02) number of electron 184.0000110 magnetization augmentation part 6.3855659 magnetization Broyden mixing: rms(total) = 0.20882E+01 rms(broyden)= 0.20874E+01 rms(prec ) = 0.21264E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1500 1.1500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14589.21125139 -Hartree energ DENC = -20534.65631080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.33980918 PAW double counting = 10142.04896103 -9996.57115252 entropy T*S EENTRO = 0.03634783 eigenvalues EBANDS = -2533.48417384 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.83356214 eV energy without entropy = -388.86990997 energy(sigma->0) = -388.84567808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3478827E+01 (-0.1323099E+01) number of electron 184.0000108 magnetization augmentation part 6.0956157 magnetization Broyden mixing: rms(total) = 0.10410E+01 rms(broyden)= 0.10407E+01 rms(prec ) = 0.10660E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2871 1.2871 1.2871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14589.21125139 -Hartree energ DENC = -20677.25417755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.53589462 PAW double counting = 15068.00494461 -14923.24823226 entropy T*S EENTRO = 0.01790368 eigenvalues EBANDS = -2394.86402495 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.35473487 eV energy without entropy = -385.37263855 energy(sigma->0) = -385.36070276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1483498E+01 (-0.1845239E+00) number of electron 184.0000108 magnetization augmentation part 6.1886849 magnetization Broyden mixing: rms(total) = 0.42981E+00 rms(broyden)= 0.42976E+00 rms(prec ) = 0.44902E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4748 2.2763 1.0740 1.0740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14589.21125139 -Hartree energ DENC = -20751.16472875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.54176745 PAW double counting = 17301.34165032 -17156.80003461 entropy T*S EENTRO = 0.04474072 eigenvalues EBANDS = -2323.28758931 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.87123720 eV energy without entropy = -383.91597793 energy(sigma->0) = -383.88615078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5379005E+00 (-0.1195036E+00) number of electron 184.0000108 magnetization augmentation part 6.1635699 magnetization Broyden mixing: rms(total) = 0.10336E+00 rms(broyden)= 0.10322E+00 rms(prec ) = 0.12355E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3290 2.3259 1.0566 1.0566 0.8767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14589.21125139 -Hartree energ DENC = -20835.18900629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.70872190 PAW double counting = 18987.56000866 -18843.32041536 entropy T*S EENTRO = 0.02676774 eigenvalues EBANDS = -2242.57237032 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33333669 eV energy without entropy = -383.36010443 energy(sigma->0) = -383.34225927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.7242124E-01 (-0.9511682E-02) number of electron 184.0000108 magnetization augmentation part 6.1525842 magnetization Broyden mixing: rms(total) = 0.10296E+00 rms(broyden)= 0.10287E+00 rms(prec ) = 0.12137E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2042 2.3085 1.0745 1.0512 0.7934 0.7934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14589.21125139 -Hartree energ DENC = -20854.42039578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.25413752 PAW double counting = 19077.60759112 -18933.34574198 entropy T*S EENTRO = 0.05514356 eigenvalues EBANDS = -2223.86460686 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26091545 eV energy without entropy = -383.31605900 energy(sigma->0) = -383.27929663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1180773E-01 (-0.2882671E-01) number of electron 184.0000107 magnetization augmentation part 6.1489288 magnetization Broyden mixing: rms(total) = 0.98992E-01 rms(broyden)= 0.98699E-01 rms(prec ) = 0.11552E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1524 2.2163 1.4978 1.0545 1.0545 0.5940 0.4974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14589.21125139 -Hartree energ DENC = -20861.78328472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.36519806 PAW double counting = 19071.26269835 -18926.96722417 entropy T*S EENTRO = 0.04668730 eigenvalues EBANDS = -2216.62613952 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24910771 eV energy without entropy = -383.29579501 energy(sigma->0) = -383.26467015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3102819E-01 (-0.2625919E-02) number of electron 184.0000107 magnetization augmentation part 6.1502829 magnetization Broyden mixing: rms(total) = 0.76023E-01 rms(broyden)= 0.75976E-01 rms(prec ) = 0.90124E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1586 2.0976 2.0976 1.0914 1.0914 0.6172 0.5574 0.5574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14589.21125139 -Hartree energ DENC = -20876.21206824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.58875897 PAW double counting = 19052.66302631 -18908.31187045 entropy T*S EENTRO = 0.05119429 eigenvalues EBANDS = -2202.45007738 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21807952 eV energy without entropy = -383.26927381 energy(sigma->0) = -383.23514429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1729676E-01 (-0.5831632E-02) number of electron 184.0000108 magnetization augmentation part 6.1478059 magnetization Broyden mixing: rms(total) = 0.58314E-01 rms(broyden)= 0.58100E-01 rms(prec ) = 0.69930E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1963 2.4833 2.4833 1.1150 1.1150 0.9365 0.5596 0.5596 0.3182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14589.21125139 -Hartree energ DENC = -20889.93517298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.82493287 PAW double counting = 19045.05829950 -18900.67474293 entropy T*S EENTRO = 0.04938189 eigenvalues EBANDS = -2188.97643809 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20078277 eV energy without entropy = -383.25016466 energy(sigma->0) = -383.21724340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.9673351E-02 (-0.1953696E-02) number of electron 184.0000108 magnetization augmentation part 6.1453576 magnetization Broyden mixing: rms(total) = 0.44323E-01 rms(broyden)= 0.44157E-01 rms(prec ) = 0.53531E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1822 2.6201 2.6201 1.1307 1.1307 0.9030 0.7331 0.6014 0.6014 0.2995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14589.21125139 -Hartree energ DENC = -20905.57596227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.07947879 PAW double counting = 19039.44722385 -18895.03074879 entropy T*S EENTRO = 0.05087020 eigenvalues EBANDS = -2173.61492818 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19110942 eV energy without entropy = -383.24197962 energy(sigma->0) = -383.20806615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3791531E-04 (-0.2371417E-02) number of electron 184.0000108 magnetization augmentation part 6.1446587 magnetization Broyden mixing: rms(total) = 0.18577E-01 rms(broyden)= 0.18464E-01 rms(prec ) = 0.26413E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1811 2.8440 2.6297 1.2110 1.2110 0.9359 0.7623 0.7623 0.5742 0.5742 0.3060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14589.21125139 -Hartree energ DENC = -20915.45800490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21321443 PAW double counting = 19031.74903994 -18887.32291314 entropy T*S EENTRO = 0.05087106 eigenvalues EBANDS = -2163.87631170 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19114733 eV energy without entropy = -383.24201839 energy(sigma->0) = -383.20810435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8204079E-02 (-0.4817501E-03) number of electron 184.0000107 magnetization augmentation part 6.1435124 magnetization Broyden mixing: rms(total) = 0.19192E-01 rms(broyden)= 0.19176E-01 rms(prec ) = 0.24972E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2873 3.7649 2.5010 1.4897 1.2191 1.2191 0.9999 0.9999 0.5906 0.5906 0.4798 0.3058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14589.21125139 -Hartree energ DENC = -20924.58393188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29478608 PAW double counting = 19013.71891431 -18869.28346579 entropy T*S EENTRO = 0.04952405 eigenvalues EBANDS = -2154.84813516 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19935141 eV energy without entropy = -383.24887546 energy(sigma->0) = -383.21585943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1003913E-01 (-0.7219522E-03) number of electron 184.0000108 magnetization augmentation part 6.1436376 magnetization Broyden mixing: rms(total) = 0.13565E-01 rms(broyden)= 0.13479E-01 rms(prec ) = 0.16713E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3315 4.2648 2.5059 2.0806 1.1451 1.1451 1.1078 0.9014 0.9014 0.5794 0.5794 0.4615 0.3059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14589.21125139 -Hartree energ DENC = -20936.00580222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38902486 PAW double counting = 18993.77216494 -18849.32642764 entropy T*S EENTRO = 0.05109374 eigenvalues EBANDS = -2143.54240120 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20939054 eV energy without entropy = -383.26048427 energy(sigma->0) = -383.22642178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.9091893E-02 (-0.2530552E-03) number of electron 184.0000108 magnetization augmentation part 6.1431211 magnetization Broyden mixing: rms(total) = 0.77586E-02 rms(broyden)= 0.77477E-02 rms(prec ) = 0.95587E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3385 4.7623 2.4604 2.2521 1.1420 1.1420 1.0995 0.9292 0.9292 0.7450 0.5845 0.5845 0.4636 0.3060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14589.21125139 -Hartree energ DENC = -20941.04009245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41539517 PAW double counting = 18990.89815394 -18846.45322636 entropy T*S EENTRO = 0.05023341 eigenvalues EBANDS = -2138.54190311 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21848243 eV energy without entropy = -383.26871584 energy(sigma->0) = -383.23522690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5729710E-02 (-0.5078363E-04) number of electron 184.0000108 magnetization augmentation part 6.1431119 magnetization Broyden mixing: rms(total) = 0.75907E-02 rms(broyden)= 0.75880E-02 rms(prec ) = 0.89516E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4126 5.2092 2.5816 2.5816 1.3456 1.3456 1.0994 1.0349 1.0349 0.8078 0.8078 0.5805 0.5805 0.4605 0.3060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14589.21125139 -Hartree energ DENC = -20943.36631046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42283025 PAW double counting = 18991.91108553 -18847.46514142 entropy T*S EENTRO = 0.05053808 eigenvalues EBANDS = -2136.23017109 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22421214 eV energy without entropy = -383.27475022 energy(sigma->0) = -383.24105817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.9259669E-02 (-0.5732360E-04) number of electron 184.0000108 magnetization augmentation part 6.1428222 magnetization Broyden mixing: rms(total) = 0.46807E-02 rms(broyden)= 0.46791E-02 rms(prec ) = 0.55476E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5075 6.5023 3.0523 2.3999 1.8610 1.2228 1.2228 0.8912 0.8912 0.8753 0.8821 0.8821 0.5813 0.5813 0.4614 0.3060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14589.21125139 -Hartree energ DENC = -20945.66717993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42209948 PAW double counting = 19001.21315229 -18856.76801603 entropy T*S EENTRO = 0.05052440 eigenvalues EBANDS = -2133.93700902 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23347181 eV energy without entropy = -383.28399621 energy(sigma->0) = -383.25031328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.4959677E-02 (-0.3756340E-04) number of electron 184.0000108 magnetization augmentation part 6.1427941 magnetization Broyden mixing: rms(total) = 0.35695E-02 rms(broyden)= 0.35448E-02 rms(prec ) = 0.41612E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5048 6.7143 3.0998 2.2573 1.9090 1.2310 1.2310 1.1459 1.1459 0.9155 0.9155 0.7921 0.7921 0.5803 0.5803 0.4615 0.3060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14589.21125139 -Hartree energ DENC = -20946.90244518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41516356 PAW double counting = 19002.28807334 -18857.84074597 entropy T*S EENTRO = 0.05029076 eigenvalues EBANDS = -2132.70172497 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23843149 eV energy without entropy = -383.28872224 energy(sigma->0) = -383.25519507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2781277E-02 (-0.1960600E-04) number of electron 184.0000108 magnetization augmentation part 6.1428939 magnetization Broyden mixing: rms(total) = 0.21771E-02 rms(broyden)= 0.21759E-02 rms(prec ) = 0.25436E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4982 6.9941 3.1762 2.2995 1.6697 1.6697 1.2604 1.1184 1.1184 0.9582 0.9582 0.7697 0.7697 0.7792 0.5807 0.5807 0.4614 0.3060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14589.21125139 -Hartree energ DENC = -20947.09129056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40893956 PAW double counting = 19001.31297036 -18856.86501877 entropy T*S EENTRO = 0.05032885 eigenvalues EBANDS = -2132.51009918 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24121276 eV energy without entropy = -383.29154162 energy(sigma->0) = -383.25798905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1327472E-02 (-0.3948815E-05) number of electron 184.0000108 magnetization augmentation part 6.1427967 magnetization Broyden mixing: rms(total) = 0.16493E-02 rms(broyden)= 0.16484E-02 rms(prec ) = 0.19464E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5976 7.5306 3.8514 2.4740 2.4740 1.4047 1.4047 1.0390 1.0390 1.0542 1.0542 0.9982 0.9120 0.7964 0.7964 0.5806 0.5806 0.4615 0.3060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14589.21125139 -Hartree energ DENC = -20947.26922162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40806661 PAW double counting = 19001.79389701 -18857.34624128 entropy T*S EENTRO = 0.05032825 eigenvalues EBANDS = -2132.33232619 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24254024 eV energy without entropy = -383.29286848 energy(sigma->0) = -383.25931632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.2253994E-02 (-0.1479893E-04) number of electron 184.0000108 magnetization augmentation part 6.1428090 magnetization Broyden mixing: rms(total) = 0.12434E-02 rms(broyden)= 0.12373E-02 rms(prec ) = 0.14746E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6237 7.8691 4.4246 2.5058 2.5058 1.3973 1.3973 1.1210 1.1210 1.2526 1.0074 1.0074 0.8620 0.8620 0.7942 0.7942 0.5806 0.5806 0.4615 0.3060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14589.21125139 -Hartree energ DENC = -20947.44668273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40277301 PAW double counting = 19003.31552220 -18858.86790894 entropy T*S EENTRO = 0.05047166 eigenvalues EBANDS = -2132.15192641 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24479423 eV energy without entropy = -383.29526589 energy(sigma->0) = -383.26161811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.5637401E-03 (-0.2560171E-05) number of electron 184.0000108 magnetization augmentation part 6.1427231 magnetization Broyden mixing: rms(total) = 0.58585E-03 rms(broyden)= 0.58511E-03 rms(prec ) = 0.71857E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6381 8.0800 4.7700 2.5779 2.5779 1.5726 1.5726 1.0830 1.0830 1.1025 1.1025 1.0457 0.9442 0.9442 0.8170 0.7795 0.7795 0.5806 0.5806 0.3060 0.4615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14589.21125139 -Hartree energ DENC = -20947.53209700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40288009 PAW double counting = 19003.37545047 -18858.92813489 entropy T*S EENTRO = 0.05041557 eigenvalues EBANDS = -2132.06682920 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24535797 eV energy without entropy = -383.29577354 energy(sigma->0) = -383.26216316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.3505857E-03 (-0.9921861E-06) number of electron 184.0000108 magnetization augmentation part 6.1427099 magnetization Broyden mixing: rms(total) = 0.49780E-03 rms(broyden)= 0.49490E-03 rms(prec ) = 0.57673E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6485 8.1833 5.0039 2.5822 2.5822 1.7198 1.7198 1.1684 1.1684 1.1870 1.1870 0.9810 0.9810 1.0005 0.7855 0.7855 0.8266 0.8266 0.5806 0.5806 0.3060 0.4615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14589.21125139 -Hartree energ DENC = -20947.55751835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40257591 PAW double counting = 19002.77028534 -18858.32298190 entropy T*S EENTRO = 0.05037768 eigenvalues EBANDS = -2132.04140421 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24570855 eV energy without entropy = -383.29608623 energy(sigma->0) = -383.26250111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1809433E-03 (-0.5706603E-06) number of electron 184.0000108 magnetization augmentation part 6.1427161 magnetization Broyden mixing: rms(total) = 0.23425E-03 rms(broyden)= 0.23404E-03 rms(prec ) = 0.29505E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6920 8.4424 5.4472 2.9909 2.6184 1.9989 1.7281 1.1409 1.1409 1.2857 1.2857 1.0168 1.0168 0.9325 0.9325 0.8855 0.8855 0.7731 0.7731 0.5806 0.5806 0.3060 0.4615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14589.21125139 -Hartree energ DENC = -20947.58491411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40274858 PAW double counting = 19002.54766946 -18858.10039055 entropy T*S EENTRO = 0.05039148 eigenvalues EBANDS = -2132.01435134 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24588950 eV energy without entropy = -383.29628098 energy(sigma->0) = -383.26268666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1442401E-03 (-0.4567057E-06) number of electron 184.0000108 magnetization augmentation part 6.1427205 magnetization Broyden mixing: rms(total) = 0.19328E-03 rms(broyden)= 0.19304E-03 rms(prec ) = 0.22312E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7036 8.5532 5.6715 3.2147 2.5114 1.9731 1.9731 1.1646 1.1646 1.2711 1.2711 1.1643 1.1643 0.9708 0.9708 0.5806 0.5806 0.7802 0.7802 0.9596 0.8475 0.8475 0.3060 0.4615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14589.21125139 -Hartree energ DENC = -20947.60663566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40277563 PAW double counting = 19002.26955094 -18857.82223217 entropy T*S EENTRO = 0.05038658 eigenvalues EBANDS = -2131.99283604 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24603374 eV energy without entropy = -383.29642032 energy(sigma->0) = -383.26282927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5209778E-04 (-0.2054913E-06) number of electron 184.0000108 magnetization augmentation part 6.1427246 magnetization Broyden mixing: rms(total) = 0.13078E-03 rms(broyden)= 0.13063E-03 rms(prec ) = 0.15638E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7539 8.6790 6.0541 3.7813 2.5893 2.3942 1.8268 1.8268 1.1742 1.1742 1.1962 1.1962 1.0944 0.9885 0.9885 0.9469 0.9469 0.7753 0.7753 0.5806 0.5806 0.9151 0.8424 0.3060 0.4615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14589.21125139 -Hartree energ DENC = -20947.61903612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40286666 PAW double counting = 19002.42652979 -18857.97918149 entropy T*S EENTRO = 0.05038206 eigenvalues EBANDS = -2131.98060372 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24608584 eV energy without entropy = -383.29646789 energy(sigma->0) = -383.26287986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.4567952E-04 (-0.2251076E-06) number of electron 184.0000108 magnetization augmentation part 6.1427243 magnetization Broyden mixing: rms(total) = 0.18075E-03 rms(broyden)= 0.18060E-03 rms(prec ) = 0.20293E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7640 8.7439 6.3430 3.9527 2.5374 2.5374 1.8868 1.8868 1.1864 1.1864 1.2936 1.2936 0.3060 0.5806 0.5806 0.4615 0.7779 0.7779 0.9504 0.9504 1.1285 1.0407 1.0407 0.8943 0.8943 0.8692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14589.21125139 -Hartree energ DENC = -20947.62803488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40290874 PAW double counting = 19002.55382280 -18858.10649017 entropy T*S EENTRO = 0.05037660 eigenvalues EBANDS = -2131.97167158 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24613152 eV energy without entropy = -383.29650811 energy(sigma->0) = -383.26292371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.9664676E-05 (-0.7153119E-07) number of electron 184.0000108 magnetization augmentation part 6.1427243 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14589.21125139 -Hartree energ DENC = -20947.62982129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40291556 PAW double counting = 19002.55297062 -18858.10566629 entropy T*S EENTRO = 0.05038558 eigenvalues EBANDS = -2131.96988235 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24614118 eV energy without entropy = -383.29652676 energy(sigma->0) = -383.26293637 -------------------------------------------------------------------------------------------------------- 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 -57.5015 2 -57.3681 3 -57.9223 4 -57.6829 5 -57.4840 6 -58.0505 7 -92.9844 8 -93.4517 9 -93.0205 10 -92.7564 11 -92.7829 12 -93.1162 13 -93.6197 14 -93.1009 15 -92.9013 16 -92.8152 17 -79.3230 18 -79.6903 19 -80.3667 20 -80.1734 21 -79.6716 22 -79.7483 23 -80.4849 24 -80.2912 25 -71.9882 26 -72.2550 27 -72.1384 28 -71.9449 29 -72.1888 30 -72.3993 31 -41.6574 32 -41.5481 33 -43.3648 34 -41.1579 35 -41.1161 36 -41.2269 37 -41.7426 38 -41.7770 39 -41.6990 40 -44.7354 41 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-.425E-04 0.655E-05 0.353E+02 -.183E+01 -.287E+02 -.374E+02 0.361E+01 0.289E+02 0.227E+01 -.194E+01 -.239E+00 0.381E-04 -.298E-04 0.289E-04 0.174E+02 0.580E+02 -.250E+02 -.185E+02 -.610E+02 0.254E+02 0.113E+01 0.290E+01 -.381E+00 0.376E-04 0.118E-04 -.230E-04 -.272E+02 -.584E+02 -.567E+02 0.285E+02 0.662E+02 0.586E+02 -.117E+01 -.721E+01 -.183E+01 -.136E-04 -.993E-04 -.321E-04 -.763E+02 0.586E+02 -.458E+02 0.823E+02 -.630E+02 0.475E+02 -.574E+01 0.432E+01 -.158E+01 -.707E-04 0.478E-04 -.582E-04 -.701E+02 0.120E+02 0.641E+02 0.747E+02 -.106E+02 -.683E+02 -.497E+01 -.146E+01 0.456E+01 -.109E-03 0.167E-05 0.116E-03 -.351E+02 0.839E+02 -.313E+02 0.370E+02 -.892E+02 0.354E+02 -.195E+01 0.545E+01 -.413E+01 -.540E-04 0.160E-03 -.722E-04 ----------------------------------------------------------------------------------------------- 0.325E+02 -.527E+02 -.349E+02 0.199E-12 0.270E-12 0.334E-12 -.325E+02 0.527E+02 0.349E+02 0.867E-03 -.340E-02 0.197E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.42233 10.54207 4.85137 0.056352 -0.006430 0.009163 7.97687 7.92782 4.14119 0.042010 0.003348 0.030492 4.07715 9.11160 3.38046 0.019022 0.014468 0.000718 19.53484 12.80622 7.32525 -0.014301 0.197894 0.076385 16.72427 11.62858 7.60489 -0.343535 0.407737 -0.189426 17.89990 15.51840 7.31827 0.007963 0.002574 0.027595 8.03876 9.79431 4.23724 -0.334509 -0.149247 -0.228862 5.02236 10.70475 3.64668 -0.031719 0.094530 -0.046459 10.75627 10.79168 5.37031 -0.236187 -0.145289 0.078210 13.34332 9.45835 5.24306 -0.262041 0.042426 -0.236147 11.19881 8.42895 7.23604 -0.067836 -0.035756 0.281694 18.32858 11.53789 6.69007 0.083044 -0.360206 0.405412 19.35151 14.53115 6.64268 0.031171 0.074651 -0.023237 19.13298 8.44404 6.55566 0.027873 0.067459 0.270951 17.15294 6.42518 5.48156 0.188847 0.017913 0.716131 17.01541 7.32091 8.42465 -0.048175 0.477724 -0.013989 8.41198 10.41181 2.74893 -0.055275 0.089681 -0.044822 9.20242 10.23036 5.30691 0.247518 0.135213 0.208329 5.74410 11.24290 2.23122 0.077927 -0.104890 0.167141 3.95565 11.91426 4.08019 0.103257 -0.004441 -0.073647 18.02623 11.70743 5.08429 -0.116668 -0.220130 -0.243902 18.88891 10.01206 6.98314 0.080905 0.095576 -0.082328 19.19694 14.30184 4.98993 0.053116 -0.009818 -0.017498 20.76289 15.39518 6.85406 -0.029922 0.269694 0.201836 11.76075 9.49315 5.97301 0.110865 0.088490 -0.221899 10.33463 9.19228 8.53015 -0.170478 0.065897 -0.142797 13.74802 11.13685 5.12393 0.510153 -0.314781 -0.293645 17.75766 7.41987 6.82834 -0.190785 -0.248060 -0.292739 18.08098 7.71860 9.71879 -0.457856 -0.531958 -0.289864 18.18518 5.15950 4.92306 0.499114 -0.005904 -0.347721 6.07858 9.97668 5.73307 -0.020550 -0.017983 0.035771 6.66849 11.55786 5.20906 -0.019892 0.004403 -0.010731 7.66353 10.85903 2.29756 0.064865 -0.066473 0.055016 7.81514 7.46044 5.12448 0.003181 0.017737 -0.006123 8.92656 7.54159 3.73796 -0.022050 0.009635 0.013691 7.17404 7.59654 3.46557 -0.011825 -0.009196 -0.010750 3.28321 9.24429 2.63223 -0.050743 -0.008712 -0.043950 3.60823 8.76844 4.31469 -0.025436 -0.018416 0.035432 4.73676 8.30498 3.02954 0.026079 -0.003392 -0.012284 5.18032 11.69852 1.59136 -0.097936 0.082184 -0.114047 3.10795 11.65050 4.46289 -0.108350 -0.030841 0.044676 11.23972 11.18594 4.03283 -0.083586 0.042401 -0.169570 10.75132 11.95685 6.30755 0.016973 -0.034892 -0.024227 14.18192 8.58306 6.08522 0.256443 -0.222005 0.217681 13.42205 8.93119 3.83083 -0.119508 0.044691 0.207032 10.25522 7.43316 6.66416 -0.056375 -0.073687 -0.008278 12.39515 7.75846 7.82942 -0.034057 0.039230 -0.065288 9.38326 9.52735 8.36137 0.155389 -0.097377 0.006317 10.80395 9.81481 9.18436 0.077784 -0.027472 -0.015564 14.66387 11.31189 4.70538 -0.014202 0.237889 -0.118484 13.69378 11.63261 6.00134 0.077629 0.323741 0.468642 19.35805 12.83245 8.41607 0.165894 0.050834 -0.011390 20.58055 12.49683 7.16196 -0.023210 -0.009023 -0.014159 18.43936 12.48170 4.66650 0.098016 0.293217 -0.109749 16.76874 11.57832 8.70198 0.100069 -0.066734 -0.066518 16.21280 10.73807 7.22280 -0.477326 -0.081218 0.140647 16.14568 12.53096 7.31342 0.085004 -0.308165 0.111438 17.86797 16.53001 6.87818 0.045787 -0.075725 -0.000071 17.95702 15.63777 8.41310 0.019978 -0.021980 -0.032357 16.93283 15.03984 7.09442 0.078566 -0.035166 -0.008042 19.42799 15.03913 4.40197 -0.012578 -0.010254 0.051769 20.76846 16.06898 7.55909 0.016907 -0.174985 -0.219594 19.45628 8.34630 5.11009 0.058889 -0.035852 -0.185963 20.30362 8.02889 7.38180 0.012002 -0.092077 -0.051230 15.90896 5.78543 5.99996 -0.007415 0.043245 -0.034009 16.91829 7.28088 4.30960 -0.067983 0.186346 -0.266529 15.88251 8.30859 8.54071 0.158074 -0.161759 -0.040997 16.50209 5.94018 8.59280 0.000803 -0.158362 0.022444 18.24762 8.67942 9.95337 0.141566 0.533914 0.158701 18.87635 7.13233 9.92543 0.286652 -0.100907 0.104748 18.93636 5.38171 4.25428 -0.376026 -0.092168 0.309938 18.47313 4.38606 5.52342 -0.097346 0.116993 -0.029115 ----------------------------------------------------------------------------------- total drift: -0.002795 -0.013030 -0.000538 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.2461411803 eV energy without entropy= -383.2965267641 energy(sigma->0) = -383.26293637 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.495 0.013 2.181 2 0.672 1.504 0.017 2.193 3 0.672 1.506 0.017 2.195 4 0.672 1.498 0.013 2.183 5 0.673 1.511 0.017 2.200 6 0.671 1.499 0.017 2.187 7 0.668 0.966 0.340 1.973 8 0.673 0.959 0.317 1.949 9 0.680 0.964 0.266 1.910 10 0.683 0.989 0.237 1.910 11 0.679 0.982 0.236 1.897 12 0.669 0.976 0.347 1.992 13 0.672 0.955 0.315 1.942 14 0.674 0.967 0.276 1.917 15 0.680 0.978 0.231 1.888 16 0.679 0.977 0.235 1.890 17 1.243 2.949 0.010 4.203 18 1.237 2.975 0.005 4.217 19 1.242 2.954 0.010 4.205 20 1.245 2.944 0.010 4.200 21 1.243 2.959 0.011 4.213 22 1.234 2.977 0.004 4.216 23 1.241 2.952 0.010 4.203 24 1.246 2.939 0.010 4.195 25 0.974 2.200 0.006 3.180 26 0.964 2.226 0.014 3.205 27 0.976 2.223 0.016 3.215 28 0.974 2.185 0.006 3.165 29 0.960 2.253 0.014 3.228 30 0.964 2.225 0.014 3.202 31 0.160 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 0.162 0.002 0.000 0.164 38 0.162 0.002 0.000 0.164 39 0.161 0.002 0.000 0.164 40 0.155 0.006 0.000 0.161 41 0.156 0.006 0.000 0.162 42 0.152 0.001 0.000 0.153 43 0.152 0.001 0.000 0.152 44 0.154 0.001 0.000 0.155 45 0.150 0.001 0.000 0.150 46 0.153 0.001 0.000 0.153 47 0.151 0.001 0.000 0.152 48 0.160 0.004 0.000 0.164 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.164 0.004 0.000 0.169 52 0.159 0.002 0.000 0.161 53 0.158 0.002 0.000 0.161 54 0.151 0.006 0.000 0.157 55 0.162 0.002 0.000 0.164 56 0.162 0.002 0.000 0.164 57 0.160 0.002 0.000 0.162 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.153 0.006 0.000 0.159 63 0.153 0.001 0.000 0.154 64 0.153 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.153 0.001 0.000 0.154 67 0.150 0.001 0.000 0.151 68 0.153 0.001 0.000 0.153 69 0.164 0.004 0.000 0.169 70 0.163 0.004 0.000 0.168 71 0.158 0.004 0.000 0.162 72 0.160 0.004 0.000 0.164 -------------------------------------------------- tot 33.13 55.80 3.04 91.97 total amount of memory used by VASP MPI-rank0 563007. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. 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): 706.248 User time (sec): 638.945 System time (sec): 67.304 Elapsed time (sec): 708.696 Maximum memory used (kb): 1304664. Average memory used (kb): N/A Minor page faults: 417695 Major page faults: 0 Voluntary context switches: 12157