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 02:24:03 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 0.224 0.525 0.340- 31 1.10 32 1.11 8 1.86 7 1.89 2 0.276 0.395 0.292- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.146 0.454 0.242- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.639 0.642 0.472- 53 1.09 52 1.10 12 1.84 13 1.85 5 0.546 0.586 0.486- 56 1.07 57 1.09 55 1.09 12 1.89 6 0.586 0.778 0.472- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.278 0.488 0.299- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.177 0.534 0.259- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.369 0.538 0.374- 42 1.48 43 1.49 18 1.65 25 1.75 10 0.456 0.473 0.370- 45 1.52 44 1.52 27 1.70 25 1.76 11 0.383 0.420 0.500- 46 1.48 47 1.49 26 1.72 25 1.74 12 0.601 0.579 0.426- 22 1.65 21 1.65 4 1.84 5 1.89 13 0.634 0.728 0.427- 24 1.66 23 1.67 4 1.85 6 1.87 14 0.627 0.424 0.421- 64 1.49 63 1.49 22 1.63 28 1.73 15 0.562 0.323 0.350- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.557 0.368 0.546- 68 1.49 67 1.49 29 1.72 28 1.77 17 0.290 0.521 0.201- 33 0.98 7 1.65 18 0.318 0.509 0.370- 7 1.65 9 1.65 19 0.202 0.560 0.165- 40 0.97 8 1.68 20 0.142 0.595 0.286- 41 0.97 8 1.67 21 0.594 0.586 0.318- 54 0.97 12 1.65 22 0.617 0.501 0.448- 14 1.63 12 1.65 23 0.630 0.716 0.317- 61 0.97 13 1.67 24 0.682 0.769 0.443- 62 0.97 13 1.66 25 0.402 0.473 0.417- 11 1.74 9 1.75 10 1.76 26 0.354 0.458 0.585- 49 1.01 48 1.01 11 1.72 27 0.469 0.555 0.364- 50 1.02 51 1.02 10 1.70 28 0.582 0.372 0.439- 14 1.73 15 1.75 16 1.77 29 0.593 0.387 0.632- 70 1.01 69 1.01 16 1.72 30 0.597 0.260 0.313- 71 1.02 72 1.02 15 1.73 31 0.212 0.497 0.399- 1 1.10 32 0.232 0.576 0.365- 1 1.11 33 0.265 0.541 0.170- 17 0.98 34 0.271 0.372 0.357- 2 1.10 35 0.308 0.376 0.265- 2 1.10 36 0.249 0.378 0.247- 2 1.10 37 0.119 0.460 0.192- 3 1.10 38 0.130 0.436 0.304- 3 1.10 39 0.168 0.414 0.218- 3 1.10 40 0.183 0.583 0.122- 19 0.97 41 0.114 0.582 0.313- 20 0.97 42 0.385 0.557 0.285- 9 1.48 43 0.368 0.596 0.436- 9 1.49 44 0.482 0.423 0.426- 10 1.52 45 0.460 0.452 0.274- 10 1.52 46 0.352 0.371 0.459- 11 1.48 47 0.423 0.386 0.538- 11 1.49 48 0.323 0.475 0.574- 26 1.01 49 0.371 0.489 0.629- 26 1.01 50 0.499 0.566 0.333- 27 1.02 51 0.471 0.577 0.425- 27 1.02 52 0.632 0.642 0.545- 4 1.10 53 0.672 0.623 0.460- 4 1.09 54 0.606 0.627 0.293- 21 0.97 55 0.544 0.576 0.558- 5 1.09 56 0.533 0.541 0.455- 5 1.07 57 0.528 0.631 0.466- 5 1.09 58 0.586 0.828 0.443- 6 1.10 59 0.588 0.783 0.545- 6 1.10 60 0.554 0.754 0.457- 6 1.10 61 0.638 0.754 0.279- 23 0.97 62 0.682 0.804 0.488- 24 0.97 63 0.639 0.419 0.324- 14 1.49 64 0.666 0.404 0.476- 14 1.49 65 0.520 0.291 0.383- 15 1.49 66 0.554 0.366 0.271- 15 1.49 67 0.520 0.418 0.553- 16 1.49 68 0.540 0.299 0.557- 16 1.49 69 0.599 0.436 0.647- 29 1.01 70 0.619 0.358 0.646- 29 1.01 71 0.622 0.271 0.269- 30 1.02 72 0.607 0.222 0.354- 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) 0.223956810 0.525252040 0.340360900 0.275948520 0.395092220 0.291606180 0.145729930 0.454009440 0.241646230 0.638888400 0.642161850 0.472324480 0.545830670 0.585832620 0.486091390 0.586333990 0.777533180 0.472090100 0.277930900 0.488351160 0.298680770 0.177306490 0.533705000 0.259428720 0.369080670 0.537965110 0.374146690 0.456048640 0.472603070 0.370336550 0.383231310 0.419546340 0.500095130 0.600974280 0.578512860 0.426287560 0.634090760 0.727712820 0.427019660 0.627179140 0.423680710 0.420700030 0.562213570 0.322718270 0.350375010 0.557284790 0.368386960 0.545868320 0.290444040 0.521236900 0.200690310 0.317570900 0.508750070 0.369637190 0.201776140 0.559779750 0.165194880 0.141890700 0.594783300 0.286407710 0.593594050 0.585642530 0.317530970 0.617061340 0.501276450 0.448250400 0.629666470 0.716317580 0.316846050 0.681553580 0.768939210 0.442943270 0.402258330 0.473463010 0.416926430 0.354479670 0.458342510 0.584855870 0.469210420 0.554968400 0.363613470 0.581704500 0.371895720 0.438817530 0.592655220 0.387297890 0.632168750 0.597180180 0.259920720 0.312913500 0.212363570 0.496637090 0.398853660 0.231829070 0.576092800 0.364549680 0.264969470 0.541461330 0.170009480 0.270782170 0.372064500 0.357419180 0.307657480 0.376012020 0.264849510 0.249170280 0.377996720 0.246909270 0.119206630 0.460227820 0.191596470 0.130198260 0.436304610 0.303852010 0.168127590 0.414193840 0.218059840 0.183245280 0.582704640 0.121927080 0.113531080 0.582415550 0.312502390 0.385382910 0.557243310 0.284554940 0.368323600 0.596182820 0.435743250 0.482220370 0.422876000 0.426003300 0.460254550 0.451694640 0.273604900 0.352141020 0.370859150 0.459123740 0.423225660 0.386069630 0.538246150 0.322944070 0.474561840 0.573566260 0.370566220 0.488540230 0.628596210 0.498582540 0.565733640 0.333170480 0.471008790 0.576725040 0.425241490 0.632181810 0.641855050 0.544531860 0.672306820 0.622727860 0.460023590 0.606149150 0.626701100 0.293364110 0.543549630 0.575738730 0.557594430 0.533127850 0.541487010 0.454779530 0.528009010 0.630664180 0.465827650 0.585568390 0.828019270 0.442694390 0.588339950 0.783201240 0.545038330 0.554209360 0.753579770 0.456963620 0.637550540 0.753756410 0.278968470 0.681826860 0.803782330 0.487719320 0.638569950 0.419079900 0.323964140 0.666290130 0.403798340 0.475605550 0.520453580 0.290675930 0.383221150 0.554003080 0.365537900 0.271060680 0.520222400 0.418036800 0.553205440 0.539814670 0.299099980 0.557125250 0.598796310 0.435766840 0.647343270 0.619373680 0.358329660 0.645689930 0.621821660 0.271093760 0.268657270 0.606708010 0.222095990 0.354196780 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) 0.22395681 0.52525204 0.34036090 0.27594852 0.39509222 0.29160618 0.14572993 0.45400944 0.24164623 0.63888840 0.64216185 0.47232448 0.54583067 0.58583262 0.48609139 0.58633399 0.77753318 0.47209010 0.27793090 0.48835116 0.29868077 0.17730649 0.53370500 0.25942872 0.36908067 0.53796511 0.37414669 0.45604864 0.47260307 0.37033655 0.38323131 0.41954634 0.50009513 0.60097428 0.57851286 0.42628756 0.63409076 0.72771282 0.42701966 0.62717914 0.42368071 0.42070003 0.56221357 0.32271827 0.35037501 0.55728479 0.36838696 0.54586832 0.29044404 0.52123690 0.20069031 0.31757090 0.50875007 0.36963719 0.20177614 0.55977975 0.16519488 0.14189070 0.59478330 0.28640771 0.59359405 0.58564253 0.31753097 0.61706134 0.50127645 0.44825040 0.62966647 0.71631758 0.31684605 0.68155358 0.76893921 0.44294327 0.40225833 0.47346301 0.41692643 0.35447967 0.45834251 0.58485587 0.46921042 0.55496840 0.36361347 0.58170450 0.37189572 0.43881753 0.59265522 0.38729789 0.63216875 0.59718018 0.25992072 0.31291350 0.21236357 0.49663709 0.39885366 0.23182907 0.57609280 0.36454968 0.26496947 0.54146133 0.17000948 0.27078217 0.37206450 0.35741918 0.30765748 0.37601202 0.26484951 0.24917028 0.37799672 0.24690927 0.11920663 0.46022782 0.19159647 0.13019826 0.43630461 0.30385201 0.16812759 0.41419384 0.21805984 0.18324528 0.58270464 0.12192708 0.11353108 0.58241555 0.31250239 0.38538291 0.55724331 0.28455494 0.36832360 0.59618282 0.43574325 0.48222037 0.42287600 0.42600330 0.46025455 0.45169464 0.27360490 0.35214102 0.37085915 0.45912374 0.42322566 0.38606963 0.53824615 0.32294407 0.47456184 0.57356626 0.37056622 0.48854023 0.62859621 0.49858254 0.56573364 0.33317048 0.47100879 0.57672504 0.42524149 0.63218181 0.64185505 0.54453186 0.67230682 0.62272786 0.46002359 0.60614915 0.62670110 0.29336411 0.54354963 0.57573873 0.55759443 0.53312785 0.54148701 0.45477953 0.52800901 0.63066418 0.46582765 0.58556839 0.82801927 0.44269439 0.58833995 0.78320124 0.54503833 0.55420936 0.75357977 0.45696362 0.63755054 0.75375641 0.27896847 0.68182686 0.80378233 0.48771932 0.63856995 0.41907990 0.32396414 0.66629013 0.40379834 0.47560555 0.52045358 0.29067593 0.38322115 0.55400308 0.36553790 0.27106068 0.52022240 0.41803680 0.55320544 0.53981467 0.29909998 0.55712525 0.59879631 0.43576684 0.64734327 0.61937368 0.35832966 0.64568993 0.62182166 0.27109376 0.26865727 0.60670801 0.22209599 0.35419678 position of ions in cartesian coordinates (Angst): 6.71870430 10.50504080 5.10541350 8.27845560 7.90184440 4.37409270 4.37189790 9.08018880 3.62469345 19.16665200 12.84323700 7.08486720 16.37492010 11.71665240 7.29137085 17.59001970 15.55066360 7.08135150 8.33792700 9.76702320 4.48021155 5.31919470 10.67410000 3.89143080 11.07242010 10.75930220 5.61220035 13.68145920 9.45206140 5.55504825 11.49693930 8.39092680 7.50142695 18.02922840 11.57025720 6.39431340 19.02272280 14.55425640 6.40529490 18.81537420 8.47361420 6.31050045 16.86640710 6.45436540 5.25562515 16.71854370 7.36773920 8.18802480 8.71332120 10.42473800 3.01035465 9.52712700 10.17500140 5.54455785 6.05328420 11.19559500 2.47792320 4.25672100 11.89566600 4.29611565 17.80782150 11.71285060 4.76296455 18.51184020 10.02552900 6.72375600 18.88999410 14.32635160 4.75269075 20.44660740 15.37878420 6.64414905 12.06774990 9.46926020 6.25389645 10.63439010 9.16685020 8.77283805 14.07631260 11.09936800 5.45420205 17.45113500 7.43791440 6.58226295 17.77965660 7.74595780 9.48253125 17.91540540 5.19841440 4.69370250 6.37090710 9.93274180 5.98280490 6.95487210 11.52185600 5.46824520 7.94908410 10.82922660 2.55014220 8.12346510 7.44129000 5.36128770 9.22972440 7.52024040 3.97274265 7.47510840 7.55993440 3.70363905 3.57619890 9.20455640 2.87394705 3.90594780 8.72609220 4.55778015 5.04382770 8.28387680 3.27089760 5.49735840 11.65409280 1.82890620 3.40593240 11.64831100 4.68753585 11.56148730 11.14486620 4.26832410 11.04970800 11.92365640 6.53614875 14.46661110 8.45752000 6.39004950 13.80763650 9.03389280 4.10407350 10.56423060 7.41718300 6.88685610 12.69676980 7.72139260 8.07369225 9.68832210 9.49123680 8.60349390 11.11698660 9.77080460 9.42894315 14.95747620 11.31467280 4.99755720 14.13026370 11.53450080 6.37862235 18.96545430 12.83710100 8.16797790 20.16920460 12.45455720 6.90035385 18.18447450 12.53402200 4.40046165 16.30648890 11.51477460 8.36391645 15.99383550 10.82974020 6.82169295 15.84027030 12.61328360 6.98741475 17.56705170 16.56038540 6.64041585 17.65019850 15.66402480 8.17557495 16.62628080 15.07159540 6.85445430 19.12651620 15.07512820 4.18452705 20.45480580 16.07564660 7.31578980 19.15709850 8.38159800 4.85946210 19.98870390 8.07596680 7.13408325 15.61360740 5.81351860 5.74831725 16.62009240 7.31075800 4.06591020 15.60667200 8.36073600 8.29808160 16.19444010 5.98199960 8.35687875 17.96388930 8.71533680 9.71014905 18.58121040 7.16659320 9.68534895 18.65464980 5.42187520 4.02985905 18.20124030 4.44191980 5.31295170 -------------------------------------------------------------------------------------------------------- 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 563053. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8021. 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 2417 Maximum index for augmentation-charges 1419 (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) : 0.1454678E+04 (-0.4427651E+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 = 15577.25040398 -Hartree energ DENC = -21087.04419282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.84253549 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00473977 eigenvalues EBANDS = -1106.22577749 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1454.67766112 eV energy without entropy = 1454.67292135 energy(sigma->0) = 1454.67608120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1223171E+04 (-0.1148696E+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 = 15577.25040398 -Hartree energ DENC = -21087.04419282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.84253549 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02334951 eigenvalues EBANDS = -2329.41559078 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 231.50645757 eV energy without entropy = 231.48310806 energy(sigma->0) = 231.49867440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5936813E+03 (-0.5894257E+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 = 15577.25040398 -Hartree energ DENC = -21087.04419282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.84253549 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02713678 eigenvalues EBANDS = -2923.10071098 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.17487536 eV energy without entropy = -362.20201214 energy(sigma->0) = -362.18392095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7058699E+02 (-0.7030567E+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 = 15577.25040398 -Hartree energ DENC = -21087.04419282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.84253549 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02283028 eigenvalues EBANDS = -2993.68339441 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.76186530 eV energy without entropy = -432.78469558 energy(sigma->0) = -432.76947539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1581568E+01 (-0.1578646E+01) number of electron 183.9999928 magnetization augmentation part 8.2934957 magnetization Broyden mixing: rms(total) = 0.42808E+01 rms(broyden)= 0.42784E+01 rms(prec ) = 0.44405E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15577.25040398 -Hartree energ DENC = -21087.04419282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.84253549 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02287150 eigenvalues EBANDS = -2995.26500403 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.34343369 eV energy without entropy = -434.36630519 energy(sigma->0) = -434.35105752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4601186E+02 (-0.1489605E+02) number of electron 183.9999945 magnetization augmentation part 6.3926489 magnetization Broyden mixing: rms(total) = 0.20917E+01 rms(broyden)= 0.20909E+01 rms(prec ) = 0.21297E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1528 1.1528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15577.25040398 -Hartree energ DENC = -21515.68318969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.08553254 PAW double counting = 10164.50696637 -10019.03745049 entropy T*S EENTRO = 0.03068159 eigenvalues EBANDS = -2540.72622651 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.33157661 eV energy without entropy = -388.36225820 energy(sigma->0) = -388.34180381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3463968E+01 (-0.1286843E+01) number of electron 183.9999948 magnetization augmentation part 6.1033284 magnetization Broyden mixing: rms(total) = 0.10431E+01 rms(broyden)= 0.10429E+01 rms(prec ) = 0.10680E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2893 1.2893 1.2893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15577.25040398 -Hartree energ DENC = -21658.86357178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.24018693 PAW double counting = 15132.92098934 -14988.18253089 entropy T*S EENTRO = 0.01781387 eigenvalues EBANDS = -2401.49260576 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.86760871 eV energy without entropy = -384.88542258 energy(sigma->0) = -384.87354666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1459530E+01 (-0.1861072E+00) number of electron 183.9999947 magnetization augmentation part 6.1975235 magnetization Broyden mixing: rms(total) = 0.42565E+00 rms(broyden)= 0.42561E+00 rms(prec ) = 0.44483E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4837 2.2916 1.0798 1.0798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15577.25040398 -Hartree energ DENC = -21733.48999847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.20942627 PAW double counting = 17391.97394602 -17247.45418622 entropy T*S EENTRO = 0.03342755 eigenvalues EBANDS = -2329.17280317 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40807844 eV energy without entropy = -383.44150599 energy(sigma->0) = -383.41922095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5510858E+00 (-0.9675970E-01) number of electron 183.9999947 magnetization augmentation part 6.1702839 magnetization Broyden mixing: rms(total) = 0.94366E-01 rms(broyden)= 0.94274E-01 rms(prec ) = 0.11515E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3532 2.3172 1.0931 1.0013 1.0013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15577.25040398 -Hartree energ DENC = -21819.48372665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.39943795 PAW double counting = 19094.61497104 -18950.40879331 entropy T*S EENTRO = 0.01652118 eigenvalues EBANDS = -2246.48751245 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.85699266 eV energy without entropy = -382.87351383 energy(sigma->0) = -382.86249972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5675796E-01 (-0.1101249E-01) number of electron 183.9999947 magnetization augmentation part 6.1587305 magnetization Broyden mixing: rms(total) = 0.77269E-01 rms(broyden)= 0.77238E-01 rms(prec ) = 0.94404E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3245 2.2687 1.3087 0.9149 1.0652 1.0652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15577.25040398 -Hartree energ DENC = -21839.63792430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.91225077 PAW double counting = 19161.26290085 -19017.02489891 entropy T*S EENTRO = 0.02639867 eigenvalues EBANDS = -2226.83107136 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.80023470 eV energy without entropy = -382.82663337 energy(sigma->0) = -382.80903425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.3829585E-01 (-0.6601570E-02) number of electron 183.9999947 magnetization augmentation part 6.1594342 magnetization Broyden mixing: rms(total) = 0.58395E-01 rms(broyden)= 0.58333E-01 rms(prec ) = 0.73820E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3171 2.0658 2.0658 1.0755 1.0755 0.8100 0.8100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15577.25040398 -Hartree energ DENC = -21855.65081762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14169244 PAW double counting = 19152.24509886 -19007.93999151 entropy T*S EENTRO = 0.03525359 eigenvalues EBANDS = -2211.08528418 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.76193885 eV energy without entropy = -382.79719244 energy(sigma->0) = -382.77369004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2035793E-01 (-0.3861583E-02) number of electron 183.9999947 magnetization augmentation part 6.1582965 magnetization Broyden mixing: rms(total) = 0.39779E-01 rms(broyden)= 0.39646E-01 rms(prec ) = 0.54173E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3556 2.4642 2.4642 1.1099 1.1099 0.9718 0.6844 0.6844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15577.25040398 -Hartree energ DENC = -21872.38874351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42181227 PAW double counting = 19141.33944401 -18996.99330236 entropy T*S EENTRO = 0.04051962 eigenvalues EBANDS = -2194.65342054 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.74158092 eV energy without entropy = -382.78210054 energy(sigma->0) = -382.75508746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1024196E-01 (-0.1036691E-01) number of electron 183.9999947 magnetization augmentation part 6.1536706 magnetization Broyden mixing: rms(total) = 0.60420E-01 rms(broyden)= 0.60249E-01 rms(prec ) = 0.70061E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3494 2.8228 2.5519 1.1343 1.1343 0.9560 0.9138 0.9138 0.3685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15577.25040398 -Hartree energ DENC = -21891.29863712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.73296166 PAW double counting = 19141.99568734 -18997.61572660 entropy T*S EENTRO = 0.03859686 eigenvalues EBANDS = -2176.07633068 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.73133897 eV energy without entropy = -382.76993582 energy(sigma->0) = -382.74420458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.5140119E-02 (-0.4533643E-02) number of electron 183.9999947 magnetization augmentation part 6.1540912 magnetization Broyden mixing: rms(total) = 0.20421E-01 rms(broyden)= 0.20299E-01 rms(prec ) = 0.27417E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2627 2.9173 2.5557 1.1329 1.1329 0.9491 0.9328 0.9328 0.4053 0.4053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15577.25040398 -Hartree energ DENC = -21902.66142142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.87654264 PAW double counting = 19133.12544139 -18988.72920179 entropy T*S EENTRO = 0.03999039 eigenvalues EBANDS = -2164.86965963 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.72619885 eV energy without entropy = -382.76618924 energy(sigma->0) = -382.73952898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5391619E-02 (-0.4166280E-03) number of electron 183.9999947 magnetization augmentation part 6.1528464 magnetization Broyden mixing: rms(total) = 0.13143E-01 rms(broyden)= 0.13126E-01 rms(prec ) = 0.20139E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3637 3.4922 2.4932 1.5537 0.9332 0.9332 1.1495 1.1495 0.9348 0.6268 0.3713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15577.25040398 -Hartree energ DENC = -21907.71842150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.91437098 PAW double counting = 19120.72520699 -18976.32497306 entropy T*S EENTRO = 0.03910641 eigenvalues EBANDS = -2159.85898986 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.73159046 eV energy without entropy = -382.77069687 energy(sigma->0) = -382.74462593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1237859E-01 (-0.6080606E-03) number of electron 183.9999947 magnetization augmentation part 6.1515992 magnetization Broyden mixing: rms(total) = 0.13530E-01 rms(broyden)= 0.13511E-01 rms(prec ) = 0.16504E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3777 3.9114 2.5477 1.8490 0.9024 0.9024 1.1406 1.1406 0.9826 0.7038 0.7038 0.3705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15577.25040398 -Hartree energ DENC = -21920.70635975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.01969889 PAW double counting = 19103.08315820 -18958.67490519 entropy T*S EENTRO = 0.03920307 eigenvalues EBANDS = -2146.99687385 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.74396906 eV energy without entropy = -382.78317213 energy(sigma->0) = -382.75703675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5970909E-02 (-0.1972201E-03) number of electron 183.9999947 magnetization augmentation part 6.1518293 magnetization Broyden mixing: rms(total) = 0.94541E-02 rms(broyden)= 0.94447E-02 rms(prec ) = 0.11767E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4558 4.6830 2.5218 2.2566 0.8822 0.8822 1.1252 1.1252 1.0464 0.9640 0.9640 0.6502 0.3694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15577.25040398 -Hartree energ DENC = -21924.81205032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.03649607 PAW double counting = 19094.70384971 -18950.29333862 entropy T*S EENTRO = 0.03871053 eigenvalues EBANDS = -2142.91571692 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.74993997 eV energy without entropy = -382.78865049 energy(sigma->0) = -382.76284348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9195206E-02 (-0.1220775E-03) number of electron 183.9999947 magnetization augmentation part 6.1517806 magnetization Broyden mixing: rms(total) = 0.68408E-02 rms(broyden)= 0.68248E-02 rms(prec ) = 0.83087E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5287 5.5443 2.7604 2.4290 1.1809 1.1809 1.1252 1.0764 1.0764 0.8586 0.8586 0.7068 0.7068 0.3692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15577.25040398 -Hartree energ DENC = -21929.17992334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.05375286 PAW double counting = 19096.44855120 -18952.03782208 entropy T*S EENTRO = 0.03942077 eigenvalues EBANDS = -2138.57522416 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.75913517 eV energy without entropy = -382.79855594 energy(sigma->0) = -382.77227543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7009834E-02 (-0.5965965E-04) number of electron 183.9999947 magnetization augmentation part 6.1517141 magnetization Broyden mixing: rms(total) = 0.50377E-02 rms(broyden)= 0.50360E-02 rms(prec ) = 0.58800E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5317 5.8467 2.7703 2.4747 1.2894 1.2894 0.8980 0.8980 1.1135 1.1135 1.0398 0.8223 0.8223 0.6974 0.3692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15577.25040398 -Hartree energ DENC = -21931.65488185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.05734737 PAW double counting = 19098.23399759 -18953.82268967 entropy T*S EENTRO = 0.03941283 eigenvalues EBANDS = -2136.11144085 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.76614501 eV energy without entropy = -382.80555784 energy(sigma->0) = -382.77928262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5458104E-02 (-0.3817904E-04) number of electron 183.9999947 magnetization augmentation part 6.1517687 magnetization Broyden mixing: rms(total) = 0.27212E-02 rms(broyden)= 0.27101E-02 rms(prec ) = 0.33881E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5641 6.3262 2.9272 2.3945 1.5999 1.2679 1.2679 1.1580 1.1580 0.8981 0.8981 0.9049 0.7963 0.7963 0.6990 0.3692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15577.25040398 -Hartree energ DENC = -21932.58490515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.05377023 PAW double counting = 19101.95977985 -18957.54758798 entropy T*S EENTRO = 0.03920450 eigenvalues EBANDS = -2135.18397414 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.77160311 eV energy without entropy = -382.81080761 energy(sigma->0) = -382.78467128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.3602742E-02 (-0.1670437E-04) number of electron 183.9999947 magnetization augmentation part 6.1518047 magnetization Broyden mixing: rms(total) = 0.33937E-02 rms(broyden)= 0.33908E-02 rms(prec ) = 0.38789E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6314 6.8952 3.2600 2.3172 2.3172 1.3102 1.3102 1.0895 1.0895 0.9339 0.9339 0.9313 0.9313 0.9295 0.7423 0.7423 0.3692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15577.25040398 -Hartree energ DENC = -21933.17582565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.04782658 PAW double counting = 19103.91054759 -18959.49725219 entropy T*S EENTRO = 0.03898162 eigenvalues EBANDS = -2134.59159339 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.77520585 eV energy without entropy = -382.81418747 energy(sigma->0) = -382.78819973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3044081E-02 (-0.1798169E-04) number of electron 183.9999947 magnetization augmentation part 6.1518010 magnetization Broyden mixing: rms(total) = 0.12442E-02 rms(broyden)= 0.12354E-02 rms(prec ) = 0.14886E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6776 7.4262 3.7840 2.4412 2.4412 1.2185 1.2185 1.1604 1.1604 1.1144 1.1144 0.9010 0.9010 0.9458 0.8052 0.8052 0.7133 0.3692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15577.25040398 -Hartree energ DENC = -21933.57349276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.04236398 PAW double counting = 19105.74220922 -18961.32862370 entropy T*S EENTRO = 0.03901930 eigenvalues EBANDS = -2134.19183555 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.77824993 eV energy without entropy = -382.81726923 energy(sigma->0) = -382.79125637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1180412E-02 (-0.5175507E-05) number of electron 183.9999947 magnetization augmentation part 6.1516737 magnetization Broyden mixing: rms(total) = 0.74006E-03 rms(broyden)= 0.73963E-03 rms(prec ) = 0.93937E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7013 7.8004 4.1047 2.4323 2.4323 1.3232 1.3232 1.2833 1.2833 1.1106 1.1106 0.9031 0.9031 0.9065 0.9065 0.9278 0.7514 0.7514 0.3692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15577.25040398 -Hartree energ DENC = -21933.75945437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.04156540 PAW double counting = 19106.55968647 -18962.14646110 entropy T*S EENTRO = 0.03904409 eigenvalues EBANDS = -2134.00592042 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.77943035 eV energy without entropy = -382.81847444 energy(sigma->0) = -382.79244504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7021167E-03 (-0.2112328E-05) number of electron 183.9999947 magnetization augmentation part 6.1516525 magnetization Broyden mixing: rms(total) = 0.51424E-03 rms(broyden)= 0.51298E-03 rms(prec ) = 0.66844E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7438 8.1316 4.5362 2.5400 2.5400 1.9433 1.2460 1.2460 1.1241 1.1241 0.8988 0.8988 1.1720 1.1172 1.0359 0.8571 0.8571 0.7476 0.7476 0.3692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15577.25040398 -Hartree energ DENC = -21933.81050901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.04014933 PAW double counting = 19106.42229006 -18962.00922782 entropy T*S EENTRO = 0.03909166 eigenvalues EBANDS = -2133.95403626 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.78013246 eV energy without entropy = -382.81922413 energy(sigma->0) = -382.79316302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.5380129E-03 (-0.2217130E-05) number of electron 183.9999947 magnetization augmentation part 6.1516403 magnetization Broyden mixing: rms(total) = 0.29795E-03 rms(broyden)= 0.29756E-03 rms(prec ) = 0.38546E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7688 8.2598 5.0448 2.6481 2.6481 1.8088 1.3304 1.3304 1.3507 1.3507 1.0907 1.0907 0.9006 0.9006 0.9625 0.9625 0.9473 0.8273 0.8273 0.7260 0.3692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15577.25040398 -Hartree energ DENC = -21933.83366281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.03929373 PAW double counting = 19106.11109697 -18961.69808462 entropy T*S EENTRO = 0.03905153 eigenvalues EBANDS = -2133.93047486 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.78067048 eV energy without entropy = -382.81972201 energy(sigma->0) = -382.79368765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2091212E-03 (-0.5694036E-06) number of electron 183.9999947 magnetization augmentation part 6.1516146 magnetization Broyden mixing: rms(total) = 0.23501E-03 rms(broyden)= 0.23476E-03 rms(prec ) = 0.28687E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8111 8.4217 5.4349 2.7648 2.7648 2.1387 2.1387 1.2656 1.2656 0.3692 1.0895 1.0895 0.8993 0.8993 1.1608 1.1608 1.0464 0.8722 0.8722 0.7352 0.7865 0.8584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15577.25040398 -Hartree energ DENC = -21933.84320581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.03910980 PAW double counting = 19106.08259253 -18961.66967505 entropy T*S EENTRO = 0.03901729 eigenvalues EBANDS = -2133.92082794 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.78087960 eV energy without entropy = -382.81989689 energy(sigma->0) = -382.79388536 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1285570E-03 (-0.4484104E-06) number of electron 183.9999947 magnetization augmentation part 6.1516171 magnetization Broyden mixing: rms(total) = 0.15149E-03 rms(broyden)= 0.15141E-03 rms(prec ) = 0.18071E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7957 8.4740 5.7186 2.9479 2.5012 2.1716 2.1716 1.2783 1.2783 0.3692 0.9007 0.9007 1.0616 1.0616 1.2254 1.1451 1.1451 0.9403 0.9403 0.8782 0.8782 0.7344 0.7821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15577.25040398 -Hartree energ DENC = -21933.86521283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.03912465 PAW double counting = 19105.79227510 -18961.37939567 entropy T*S EENTRO = 0.03901505 eigenvalues EBANDS = -2133.89892402 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.78100815 eV energy without entropy = -382.82002320 energy(sigma->0) = -382.79401317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2696948E-04 (-0.1273518E-06) number of electron 183.9999947 magnetization augmentation part 6.1516214 magnetization Broyden mixing: rms(total) = 0.11581E-03 rms(broyden)= 0.11571E-03 rms(prec ) = 0.14124E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8442 8.5261 5.8887 3.3245 2.5398 2.5060 2.5060 1.3060 1.3060 1.3791 1.3791 1.0994 1.0994 0.8998 0.8998 0.3692 1.2141 1.0514 1.0514 0.8687 0.8687 0.7294 0.8021 0.8021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15577.25040398 -Hartree energ DENC = -21933.86999453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.03912814 PAW double counting = 19105.78726039 -18961.37439099 entropy T*S EENTRO = 0.03902046 eigenvalues EBANDS = -2133.89416817 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.78103512 eV energy without entropy = -382.82005558 energy(sigma->0) = -382.79404194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.4537513E-04 (-0.1933435E-06) number of electron 183.9999947 magnetization augmentation part 6.1516307 magnetization Broyden mixing: rms(total) = 0.13642E-03 rms(broyden)= 0.13635E-03 rms(prec ) = 0.15040E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8324 8.6699 6.3394 3.9111 2.5534 2.2421 2.2421 1.2974 1.2974 1.3265 1.3265 1.0974 1.0974 0.3692 0.8995 0.8995 1.2194 1.0427 1.0427 0.9250 0.9250 0.7326 0.8654 0.8654 0.7911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15577.25040398 -Hartree energ DENC = -21933.88437834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.03921053 PAW double counting = 19105.66304743 -18961.25012873 entropy T*S EENTRO = 0.03902294 eigenvalues EBANDS = -2133.87996391 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.78108050 eV energy without entropy = -382.82010344 energy(sigma->0) = -382.79408815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6930579E-05 (-0.6130538E-07) number of electron 183.9999947 magnetization augmentation part 6.1516307 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15577.25040398 -Hartree energ DENC = -21933.88757454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.03922782 PAW double counting = 19105.62504796 -18961.21214251 entropy T*S EENTRO = 0.03902129 eigenvalues EBANDS = -2133.87677702 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.78108743 eV energy without entropy = -382.82010872 energy(sigma->0) = -382.79409453 -------------------------------------------------------------------------------------------------------- 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 -57.4983 2 -57.3300 3 -57.9109 4 -57.6908 5 -57.4362 6 -58.1025 7 -92.9474 8 -93.4526 9 -92.9006 10 -92.6459 11 -92.6639 12 -93.2692 13 -93.6499 14 -93.1487 15 -92.7671 16 -92.8445 17 -79.2693 18 -79.5647 19 -80.3632 20 -80.1793 21 -79.8221 22 -79.9205 23 -80.6013 24 -80.3296 25 -71.8359 26 -72.1929 27 -72.1168 28 -71.9400 29 -72.3907 30 -72.1983 31 -41.6219 32 -41.5241 33 -43.3291 34 -41.1289 35 -41.0803 36 -41.1890 37 -41.7095 38 -41.7467 39 -41.6771 40 -44.6950 41 -44.6339 42 -39.6173 43 -39.7055 44 -39.6250 45 -39.4401 46 -39.6664 47 -39.7682 48 -42.9243 49 -42.9529 50 -42.8593 51 -42.8091 52 -41.9191 53 -41.9020 54 -43.8900 55 -41.4546 56 -41.6722 57 -41.6252 58 -41.8862 59 -41.9104 60 -41.8573 61 -44.9286 62 -44.7897 63 -39.9442 64 -39.8808 65 -39.7898 66 -39.8061 67 -39.7266 68 -39.8634 69 -43.1527 70 -43.1799 71 -42.9217 72 -42.9415 E-fermi : -5.1023 XC(G=0): -1.0169 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.1660 2.00000 2 -24.9398 2.00000 3 -24.6036 2.00000 4 -24.4057 2.00000 5 -24.3839 2.00000 6 -23.9545 2.00000 7 -23.8545 2.00000 8 -23.4186 2.00000 9 -20.6734 2.00000 10 -20.6258 2.00000 11 -20.3543 2.00000 12 -20.3386 2.00000 13 -19.5670 2.00000 14 -19.3940 2.00000 15 -17.4537 2.00000 16 -17.1603 2.00000 17 -16.9559 2.00000 18 -16.6194 2.00000 19 -16.5411 2.00000 20 -16.1873 2.00000 21 -13.8180 2.00000 22 -13.5130 2.00000 23 -13.4722 2.00000 24 -13.1216 2.00000 25 -12.8027 2.00000 26 -12.7389 2.00000 27 -12.6530 2.00000 28 -12.4395 2.00000 29 -12.3635 2.00000 30 -11.9919 2.00000 31 -11.8214 2.00000 32 -11.5744 2.00000 33 -11.4923 2.00000 34 -11.3545 2.00000 35 -11.3427 2.00000 36 -11.1594 2.00000 37 -10.6424 2.00000 38 -10.4694 2.00000 39 -10.3973 2.00000 40 -10.1615 2.00000 41 -10.1085 2.00000 42 -9.9525 2.00000 43 -9.8542 2.00000 44 -9.7935 2.00000 45 -9.7212 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-------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4715.46592 4860.61823 6001.15372 726.52650 -494.89293 1159.64874 Hartree 6681.15463 6972.12252 8280.61394 636.67031 -418.85060 1120.59192 E(xc) -724.41382 -725.00539 -724.75944 0.16025 -0.31378 -0.05247 Local -13385.79548-13819.84282-16253.45668 -1358.81173 892.46150 -2284.23199 n-local -67.53394 -60.83554 -63.69769 -0.33417 -0.08335 -1.65221 augment 10.91050 9.99680 9.99638 -0.33274 1.42860 -0.00678 Kinetic 2753.14975 2743.48987 2727.10508 -0.61031 21.09878 9.13694 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -4.2997018 -6.6935997 -10.2819485 3.2681100 0.8482248 3.4341663 in kB -0.7654316 -1.1915926 -1.8303894 0.5817880 0.1510007 0.6113493 external PRESSURE = -1.2624712 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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-.632E+02 0.480E+02 -.580E+01 0.427E+01 -.156E+01 -.170E-04 0.249E-04 -.199E-04 -.719E+02 0.125E+02 0.655E+02 0.770E+02 -.110E+02 -.702E+02 -.512E+01 -.154E+01 0.475E+01 0.207E-04 0.607E-04 -.158E-05 -.366E+02 0.844E+02 -.325E+02 0.385E+02 -.897E+02 0.367E+02 -.193E+01 0.537E+01 -.429E+01 -.502E-05 0.276E-04 0.527E-04 ----------------------------------------------------------------------------------------------- 0.336E+02 -.506E+02 -.350E+02 0.497E-13 -.114E-12 0.327E-12 -.337E+02 0.506E+02 0.350E+02 0.356E-03 -.110E-02 -.302E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.71870 10.50504 5.10541 -0.022246 0.013161 0.000386 8.27846 7.90184 4.37409 -0.004240 0.004367 -0.000576 4.37190 9.08019 3.62469 -0.006165 0.004138 -0.010677 19.16665 12.84324 7.08487 0.058017 -0.132332 -0.047576 16.37492 11.71665 7.29137 1.167493 -0.181695 -0.217924 17.59002 15.55066 7.08135 -0.013274 0.016174 0.005961 8.33793 9.76702 4.48021 -0.071474 -0.042151 -0.060564 5.31919 10.67410 3.89143 -0.013134 0.029192 -0.006100 11.07242 10.75930 5.61220 -0.146323 -0.296100 0.030840 13.68146 9.45206 5.55505 -0.641005 -1.226080 -0.336694 11.49694 8.39093 7.50143 0.030414 0.078283 -0.104381 18.02923 11.57026 6.39431 -0.782999 -0.201481 0.857158 19.02272 14.55426 6.40529 0.155971 0.096998 0.047028 18.81537 8.47361 6.31050 0.050248 -0.225166 -0.098436 16.86641 6.45437 5.25563 0.025157 -0.198472 -0.037384 16.71854 7.36774 8.18802 -0.205609 0.027404 -0.285892 8.71332 10.42474 3.01035 0.013363 -0.013490 -0.003946 9.52713 10.17500 5.54456 -0.037284 0.124320 0.060748 6.05328 11.19559 2.47792 0.000968 -0.003889 0.019706 4.25672 11.89567 4.29612 0.017240 -0.006555 -0.006797 17.80782 11.71285 4.76296 -0.115277 -0.274997 0.147777 18.51184 10.02553 6.72376 0.106273 0.557067 0.007758 18.88999 14.32635 4.75269 -0.006665 -0.017741 -0.019237 20.44661 15.37878 6.64415 0.059634 0.138405 -0.059523 12.06775 9.46926 6.25390 0.528359 0.130780 -0.433448 10.63439 9.16685 8.77284 0.000527 -0.151917 0.011050 14.07631 11.09937 5.45420 0.234216 0.737497 0.500872 17.45114 7.43791 6.58226 0.044494 0.078701 0.253536 17.77966 7.74596 9.48253 -0.117738 -0.001686 -0.020195 17.91541 5.19841 4.69370 -0.011573 0.039999 0.001994 6.37091 9.93274 5.98280 0.000485 0.001564 -0.002259 6.95487 11.52186 5.46825 -0.001991 -0.012043 -0.008663 7.94908 10.82923 2.55014 -0.020474 0.007928 -0.014685 8.12347 7.44129 5.36129 -0.003329 -0.002409 0.004965 9.22972 7.52024 3.97274 -0.000019 0.002632 0.001430 7.47511 7.55993 3.70364 0.000404 0.002213 0.000356 3.57620 9.20456 2.87395 0.004590 0.000188 0.002408 3.90595 8.72609 4.55778 -0.002285 0.002274 0.000784 5.04383 8.28388 3.27090 -0.001067 -0.007245 -0.002473 5.49736 11.65409 1.82891 -0.016837 0.011122 -0.009878 3.40593 11.64831 4.68754 -0.014970 -0.016069 0.010676 11.56149 11.14487 4.26832 -0.086275 0.006801 -0.081176 11.04971 11.92366 6.53615 0.006669 0.105246 0.043612 14.46661 8.45752 6.39005 -0.084212 0.353282 -0.204358 13.80764 9.03389 4.10407 -0.187599 -0.167310 0.304797 10.56423 7.41718 6.88686 -0.126811 -0.167376 0.040555 12.69677 7.72139 8.07369 0.000330 -0.031338 0.036406 9.68832 9.49124 8.60349 -0.120381 0.057378 0.012919 11.11699 9.77080 9.42894 0.040646 0.091538 0.095982 14.95748 11.31467 4.99756 0.147563 0.159481 -0.430012 14.13026 11.53450 6.37862 -0.130993 0.135090 -0.113251 18.96545 12.83710 8.16798 0.186778 0.039121 0.025730 20.16920 12.45456 6.90035 0.559717 0.168900 0.096651 18.18447 12.53402 4.40046 0.071045 0.326944 -0.165281 16.30649 11.51477 8.36392 0.327566 0.287265 0.162652 15.99384 10.82974 6.82169 -1.048573 -0.550152 -0.219209 15.84027 12.61328 6.98741 -0.320325 0.152014 0.047323 17.56705 16.56039 6.64042 0.010223 -0.029116 0.002927 17.65020 15.66402 8.17557 0.015514 -0.010663 -0.012962 16.62628 15.07160 6.85445 -0.005911 -0.014577 -0.006735 19.12652 15.07513 4.18453 0.003587 0.037733 -0.063591 20.45481 16.07565 7.31579 0.020349 0.069417 0.025977 19.15710 8.38160 4.85946 0.018081 -0.033092 -0.026521 19.98870 8.07597 7.13408 0.058200 -0.068700 0.026539 15.61361 5.81352 5.74832 0.003601 0.004239 0.007588 16.62009 7.31076 4.06591 -0.005368 0.043496 -0.041576 15.60667 8.36074 8.29808 0.097619 -0.053898 0.060958 16.19444 5.98200 8.35688 0.027755 -0.012491 0.030770 17.96389 8.71534 9.71015 0.038964 0.161569 0.071431 18.58121 7.16659 9.68535 0.284037 -0.166029 0.096589 18.65465 5.42188 4.02986 -0.032930 -0.019021 0.037138 18.20124 4.44192 5.31295 -0.010740 0.031363 -0.039994 ----------------------------------------------------------------------------------- total drift: -0.015665 -0.006485 -0.019796 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.7810874301 eV energy without entropy= -382.8201087186 energy(sigma->0) = -382.79409453 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.492 0.013 2.177 2 0.672 1.504 0.017 2.193 3 0.672 1.504 0.017 2.193 4 0.675 1.516 0.014 2.205 5 0.674 1.527 0.018 2.220 6 0.671 1.504 0.017 2.193 7 0.667 0.962 0.336 1.966 8 0.672 0.958 0.317 1.947 9 0.680 0.962 0.266 1.908 10 0.683 0.988 0.240 1.911 11 0.680 0.990 0.240 1.910 12 0.666 0.968 0.342 1.976 13 0.673 0.966 0.323 1.962 14 0.674 0.972 0.280 1.927 15 0.679 0.981 0.237 1.897 16 0.680 0.980 0.236 1.896 17 1.244 2.950 0.010 4.204 18 1.236 2.972 0.005 4.214 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.952 0.011 4.207 22 1.234 2.982 0.004 4.220 23 1.242 2.954 0.010 4.206 24 1.245 2.947 0.011 4.202 25 0.974 2.193 0.006 3.173 26 0.963 2.241 0.014 3.218 27 0.982 2.229 0.016 3.227 28 0.974 2.195 0.006 3.175 29 0.963 2.246 0.014 3.223 30 0.963 2.232 0.014 3.209 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.152 0.001 0.000 0.152 43 0.153 0.001 0.000 0.154 44 0.149 0.001 0.000 0.150 45 0.149 0.001 0.000 0.150 46 0.153 0.001 0.000 0.154 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.166 49 0.162 0.004 0.000 0.166 50 0.162 0.004 0.000 0.166 51 0.161 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.161 0.002 0.000 0.163 54 0.150 0.006 0.000 0.157 55 0.162 0.002 0.000 0.164 56 0.168 0.003 0.000 0.171 57 0.165 0.002 0.000 0.167 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 0.161 62 0.155 0.006 0.000 0.162 63 0.152 0.001 0.000 0.153 64 0.153 0.001 0.000 0.154 65 0.152 0.001 0.000 0.152 66 0.152 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.162 0.004 0.000 0.166 70 0.163 0.004 0.000 0.168 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.16 55.88 3.06 92.09 total amount of memory used by VASP MPI-rank0 563053. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8021. 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): 681.013 User time (sec): 605.514 System time (sec): 75.499 Elapsed time (sec): 682.111 Maximum memory used (kb): 1292404. Average memory used (kb): N/A Minor page faults: 361643 Major page faults: 0 Voluntary context switches: 12477