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 07:36:41 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 0.341- 31 1.10 32 1.11 8 1.85 7 1.88 2 0.277 0.395 0.293- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.146 0.454 0.243- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.649 0.645 0.472- 53 1.09 52 1.13 12 1.76 13 1.87 5 0.565 0.589 0.522- 55 1.14 57 1.23 12 1.86 6 0.586 0.777 0.471- 59 1.10 60 1.10 58 1.11 13 1.90 7 0.278 0.488 0.299- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.178 0.534 0.260- 20 1.66 19 1.68 1 1.85 3 1.87 9 0.368 0.537 0.373- 42 1.47 43 1.51 18 1.65 25 1.75 10 0.445 0.464 0.346- 45 1.48 44 1.61 25 1.74 27 2.08 11 0.383 0.419 0.502- 47 1.50 46 1.51 26 1.73 25 1.74 12 0.611 0.582 0.438- 22 1.65 21 1.73 4 1.76 5 1.86 13 0.636 0.730 0.425- 24 1.66 23 1.68 4 1.87 6 1.90 14 0.628 0.423 0.421- 64 1.48 63 1.51 22 1.63 28 1.75 15 0.562 0.323 0.350- 65 1.49 66 1.50 28 1.73 30 1.74 16 0.557 0.368 0.546- 67 1.49 68 1.50 29 1.69 28 1.79 17 0.291 0.519 0.201- 33 0.98 7 1.65 18 0.316 0.511 0.372- 9 1.65 7 1.65 19 0.203 0.561 0.167- 40 0.97 8 1.68 20 0.143 0.594 0.289- 41 0.97 8 1.66 21 0.589 0.588 0.333- 54 1.00 12 1.73 22 0.622 0.502 0.447- 14 1.63 12 1.65 23 0.630 0.716 0.315- 61 0.97 13 1.68 24 0.682 0.774 0.440- 62 0.96 13 1.66 25 0.398 0.469 0.413- 11 1.74 10 1.74 9 1.75 26 0.354 0.457 0.588- 48 1.01 49 1.01 11 1.73 27 0.438 0.564 0.311- 51 1.14 10 2.08 28 0.581 0.372 0.437- 15 1.73 14 1.75 16 1.79 29 0.593 0.387 0.630- 69 1.02 70 1.02 16 1.69 30 0.596 0.259 0.311- 72 1.01 71 1.01 15 1.74 31 0.213 0.497 0.400- 1 1.10 32 0.233 0.576 0.365- 1 1.11 33 0.266 0.541 0.170- 17 0.98 34 0.271 0.371 0.358- 2 1.10 35 0.308 0.375 0.266- 2 1.10 36 0.250 0.378 0.248- 2 1.10 37 0.120 0.461 0.193- 3 1.10 38 0.131 0.437 0.305- 3 1.10 39 0.169 0.414 0.219- 3 1.10 40 0.184 0.583 0.123- 19 0.97 41 0.114 0.581 0.314- 20 0.97 42 0.384 0.557 0.284- 9 1.47 43 0.369 0.596 0.437- 9 1.51 44 0.482 0.437 0.415- 10 1.61 45 0.456 0.432 0.260- 10 1.48 46 0.351 0.368 0.462- 11 1.51 47 0.424 0.386 0.539- 11 1.50 48 0.323 0.475 0.575- 26 1.01 49 0.370 0.489 0.630- 26 1.01 50 0.485 0.561 0.318- 51 0.421 0.587 0.372- 27 1.14 52 0.636 0.643 0.542- 4 1.13 53 0.684 0.631 0.463- 4 1.09 54 0.602 0.625 0.295- 21 1.00 55 0.562 0.592 0.598- 5 1.14 56 0.569 0.525 0.500- 57 0.536 0.620 0.481- 5 1.23 58 0.585 0.828 0.441- 6 1.11 59 0.588 0.783 0.544- 6 1.10 60 0.554 0.754 0.456- 6 1.10 61 0.637 0.754 0.276- 23 0.97 62 0.682 0.806 0.487- 24 0.96 63 0.638 0.418 0.322- 14 1.51 64 0.667 0.403 0.475- 14 1.48 65 0.520 0.291 0.383- 15 1.49 66 0.553 0.366 0.271- 15 1.50 67 0.521 0.418 0.558- 16 1.49 68 0.539 0.298 0.556- 16 1.50 69 0.598 0.435 0.647- 29 1.02 70 0.620 0.358 0.646- 29 1.02 71 0.621 0.271 0.267- 30 1.01 72 0.606 0.222 0.351- 30 1.01 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) 0.224359180 0.525223970 0.341073190 0.276552300 0.394691130 0.292969310 0.146407230 0.454034030 0.242508440 0.648995130 0.644940700 0.471687770 0.565402160 0.589377090 0.521955490 0.586142490 0.777117900 0.470688320 0.277794460 0.487909760 0.299179260 0.178012680 0.533696070 0.260231110 0.368042970 0.537425690 0.373472940 0.445470710 0.464276380 0.345921800 0.382581040 0.418559990 0.501924140 0.611060900 0.582410050 0.438476020 0.635955620 0.729649350 0.425107410 0.627598640 0.422836140 0.420817600 0.561768150 0.322531250 0.350418330 0.556986470 0.368087930 0.546375280 0.290637690 0.519410860 0.200641500 0.315992580 0.511090580 0.371877790 0.202552790 0.560867930 0.166674590 0.142543480 0.593928890 0.288509230 0.588754960 0.588495860 0.332615270 0.622065770 0.501658850 0.446955060 0.630248110 0.716472120 0.315300680 0.682320500 0.774076000 0.439638290 0.398457200 0.468932130 0.413166710 0.354314000 0.457386150 0.588131420 0.437821970 0.564014270 0.310795320 0.581057900 0.371750330 0.437424500 0.592817540 0.386740670 0.630003350 0.596018210 0.259128250 0.310582410 0.212993460 0.496603400 0.399695310 0.232819470 0.575964470 0.365004370 0.265637440 0.541377780 0.170281730 0.271246120 0.371395330 0.358434760 0.308182610 0.375389060 0.266297220 0.249781280 0.378005690 0.248139500 0.119877910 0.460514490 0.192589970 0.130760450 0.436693910 0.304882670 0.168519100 0.413778510 0.219168700 0.183501260 0.582843930 0.123040330 0.114067700 0.581229080 0.314151460 0.383665520 0.556568010 0.284021730 0.369458370 0.595890570 0.436894070 0.482267080 0.436733860 0.415231090 0.455973710 0.431857140 0.259876950 0.351351690 0.367515050 0.462392030 0.423807910 0.385999160 0.538850630 0.323324060 0.474962050 0.575260930 0.370453900 0.488876800 0.630152720 0.484616410 0.561255330 0.317940640 0.421194400 0.587248060 0.372045100 0.635719390 0.642852460 0.541883620 0.683987130 0.630804830 0.463223600 0.602311440 0.624699400 0.295129390 0.562186610 0.592007390 0.597559550 0.568799850 0.524788500 0.500014840 0.535908070 0.619618370 0.481305720 0.585105520 0.827753030 0.441187500 0.587891050 0.783361850 0.543621670 0.553727070 0.753732230 0.455605430 0.636691240 0.753801380 0.276224650 0.681676600 0.806304320 0.487396170 0.637986800 0.418474810 0.322155860 0.666628650 0.402592500 0.475310710 0.519790330 0.290611640 0.382753870 0.553237140 0.365893390 0.270590230 0.520534870 0.417980280 0.558133550 0.539162990 0.298309680 0.556449260 0.597941250 0.435469490 0.646991150 0.619903380 0.358087220 0.646070210 0.620676770 0.271059180 0.267303520 0.605579060 0.221679010 0.351423140 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) 0.22435918 0.52522397 0.34107319 0.27655230 0.39469113 0.29296931 0.14640723 0.45403403 0.24250844 0.64899513 0.64494070 0.47168777 0.56540216 0.58937709 0.52195549 0.58614249 0.77711790 0.47068832 0.27779446 0.48790976 0.29917926 0.17801268 0.53369607 0.26023111 0.36804297 0.53742569 0.37347294 0.44547071 0.46427638 0.34592180 0.38258104 0.41855999 0.50192414 0.61106090 0.58241005 0.43847602 0.63595562 0.72964935 0.42510741 0.62759864 0.42283614 0.42081760 0.56176815 0.32253125 0.35041833 0.55698647 0.36808793 0.54637528 0.29063769 0.51941086 0.20064150 0.31599258 0.51109058 0.37187779 0.20255279 0.56086793 0.16667459 0.14254348 0.59392889 0.28850923 0.58875496 0.58849586 0.33261527 0.62206577 0.50165885 0.44695506 0.63024811 0.71647212 0.31530068 0.68232050 0.77407600 0.43963829 0.39845720 0.46893213 0.41316671 0.35431400 0.45738615 0.58813142 0.43782197 0.56401427 0.31079532 0.58105790 0.37175033 0.43742450 0.59281754 0.38674067 0.63000335 0.59601821 0.25912825 0.31058241 0.21299346 0.49660340 0.39969531 0.23281947 0.57596447 0.36500437 0.26563744 0.54137778 0.17028173 0.27124612 0.37139533 0.35843476 0.30818261 0.37538906 0.26629722 0.24978128 0.37800569 0.24813950 0.11987791 0.46051449 0.19258997 0.13076045 0.43669391 0.30488267 0.16851910 0.41377851 0.21916870 0.18350126 0.58284393 0.12304033 0.11406770 0.58122908 0.31415146 0.38366552 0.55656801 0.28402173 0.36945837 0.59589057 0.43689407 0.48226708 0.43673386 0.41523109 0.45597371 0.43185714 0.25987695 0.35135169 0.36751505 0.46239203 0.42380791 0.38599916 0.53885063 0.32332406 0.47496205 0.57526093 0.37045390 0.48887680 0.63015272 0.48461641 0.56125533 0.31794064 0.42119440 0.58724806 0.37204510 0.63571939 0.64285246 0.54188362 0.68398713 0.63080483 0.46322360 0.60231144 0.62469940 0.29512939 0.56218661 0.59200739 0.59755955 0.56879985 0.52478850 0.50001484 0.53590807 0.61961837 0.48130572 0.58510552 0.82775303 0.44118750 0.58789105 0.78336185 0.54362167 0.55372707 0.75373223 0.45560543 0.63669124 0.75380138 0.27622465 0.68167660 0.80630432 0.48739617 0.63798680 0.41847481 0.32215586 0.66662865 0.40259250 0.47531071 0.51979033 0.29061164 0.38275387 0.55323714 0.36589339 0.27059023 0.52053487 0.41798028 0.55813355 0.53916299 0.29830968 0.55644926 0.59794125 0.43546949 0.64699115 0.61990338 0.35808722 0.64607021 0.62067677 0.27105918 0.26730352 0.60557906 0.22167901 0.35142314 position of ions in cartesian coordinates (Angst): 6.73077540 10.50447940 5.11609785 8.29656900 7.89382260 4.39453965 4.39221690 9.08068060 3.63762660 19.46985390 12.89881400 7.07531655 16.96206480 11.78754180 7.82933235 17.58427470 15.54235800 7.06032480 8.33383380 9.75819520 4.48768890 5.34038040 10.67392140 3.90346665 11.04128910 10.74851380 5.60209410 13.36412130 9.28552760 5.18882700 11.47743120 8.37119980 7.52886210 18.33182700 11.64820100 6.57714030 19.07866860 14.59298700 6.37661115 18.82795920 8.45672280 6.31226400 16.85304450 6.45062500 5.25627495 16.70959410 7.36175860 8.19562920 8.71913070 10.38821720 3.00962250 9.47977740 10.22181160 5.57816685 6.07658370 11.21735860 2.50011885 4.27630440 11.87857780 4.32763845 17.66264880 11.76991720 4.98922905 18.66197310 10.03317700 6.70432590 18.90744330 14.32944240 4.72951020 20.46961500 15.48152000 6.59457435 11.95371600 9.37864260 6.19750065 10.62942000 9.14772300 8.82197130 13.13465910 11.28028540 4.66192980 17.43173700 7.43500660 6.56136750 17.78452620 7.73481340 9.45005025 17.88054630 5.18256500 4.65873615 6.38980380 9.93206800 5.99542965 6.98458410 11.51928940 5.47506555 7.96912320 10.82755560 2.55422595 8.13738360 7.42790660 5.37652140 9.24547830 7.50778120 3.99445830 7.49343840 7.56011380 3.72209250 3.59633730 9.21028980 2.88884955 3.92281350 8.73387820 4.57324005 5.05557300 8.27557020 3.28753050 5.50503780 11.65687860 1.84560495 3.42203100 11.62458160 4.71227190 11.50996560 11.13136020 4.26032595 11.08375110 11.91781140 6.55341105 14.46801240 8.73467720 6.22846635 13.67921130 8.63714280 3.89815425 10.54055070 7.35030100 6.93588045 12.71423730 7.71998320 8.08275945 9.69972180 9.49924100 8.62891395 11.11361700 9.77753600 9.45229080 14.53849230 11.22510660 4.76910960 12.63583200 11.74496120 5.58067650 19.07158170 12.85704920 8.12825430 20.51961390 12.61609660 6.94835400 18.06934320 12.49398800 4.42694085 16.86559830 11.84014780 8.96339325 17.06399550 10.49577000 7.50022260 16.07724210 12.39236740 7.21958580 17.55316560 16.55506060 6.61781250 17.63673150 15.66723700 8.15432505 16.61181210 15.07464460 6.83408145 19.10073720 15.07602760 4.14336975 20.45029800 16.12608640 7.31094255 19.13960400 8.36949620 4.83233790 19.99885950 8.05185000 7.12966065 15.59370990 5.81223280 5.74130805 16.59711420 7.31786780 4.05885345 15.61604610 8.35960560 8.37200325 16.17488970 5.96619360 8.34673890 17.93823750 8.70938980 9.70486725 18.59710140 7.16174440 9.69105315 18.62030310 5.42118360 4.00955280 18.16737180 4.43358020 5.27134710 -------------------------------------------------------------------------------------------------------- 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 563021. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7989. 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 2393 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) : 0.1435179E+04 (-0.4414178E+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 = 15205.46996998 -Hartree energ DENC = -20743.95897450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.49087985 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00899595 eigenvalues EBANDS = -1095.68230814 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1435.17851533 eV energy without entropy = 1435.16951938 energy(sigma->0) = 1435.17551668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1203341E+04 (-0.1128613E+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 = 15205.46996998 -Hartree energ DENC = -20743.95897450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.49087985 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04786102 eigenvalues EBANDS = -2299.06206613 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 231.83762240 eV energy without entropy = 231.78976139 energy(sigma->0) = 231.82166873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5851380E+03 (-0.5811352E+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 = 15205.46996998 -Hartree energ DENC = -20743.95897450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.49087985 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -2884.16385029 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -353.30042696 eV energy without entropy = -353.31202278 energy(sigma->0) = -353.30429223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7051099E+02 (-0.7015581E+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 = 15205.46996998 -Hartree energ DENC = -20743.95897450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.49087985 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2954.67483712 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -423.81141380 eV energy without entropy = -423.82300961 energy(sigma->0) = -423.81527907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1695848E+01 (-0.1691611E+01) number of electron 184.0000044 magnetization augmentation part 8.1387428 magnetization Broyden mixing: rms(total) = 0.41892E+01 rms(broyden)= 0.41868E+01 rms(prec ) = 0.43474E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15205.46996998 -Hartree energ DENC = -20743.95897450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.49087985 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2956.37068481 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.50726148 eV energy without entropy = -425.51885729 energy(sigma->0) = -425.51112675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4397578E+02 (-0.1461369E+02) number of electron 184.0000043 magnetization augmentation part 6.2102199 magnetization Broyden mixing: rms(total) = 0.20462E+01 rms(broyden)= 0.20453E+01 rms(prec ) = 0.20831E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1332 1.1332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15205.46996998 -Hartree energ DENC = -21163.80104565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.03179960 PAW double counting = 10008.61794263 -9862.93152235 entropy T*S EENTRO = 0.01228319 eigenvalues EBANDS = -2512.17261829 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.53148528 eV energy without entropy = -381.54376847 energy(sigma->0) = -381.53557968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3254608E+01 (-0.1159456E+01) number of electron 184.0000044 magnetization augmentation part 5.9726349 magnetization Broyden mixing: rms(total) = 0.10165E+01 rms(broyden)= 0.10163E+01 rms(prec ) = 0.10413E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2817 1.2817 1.2817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15205.46996998 -Hartree energ DENC = -21294.88473444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 455.41070715 PAW double counting = 14631.58192764 -14486.46284467 entropy T*S EENTRO = 0.03342525 eigenvalues EBANDS = -2384.66703342 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.27687691 eV energy without entropy = -378.31030216 energy(sigma->0) = -378.28801866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1407927E+01 (-0.1778500E+00) number of electron 184.0000043 magnetization augmentation part 6.0444208 magnetization Broyden mixing: rms(total) = 0.41470E+00 rms(broyden)= 0.41466E+00 rms(prec ) = 0.43286E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4917 2.3127 1.0812 1.0812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15205.46996998 -Hartree energ DENC = -21372.12711614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 459.49818526 PAW double counting = 16876.79619022 -16731.87797405 entropy T*S EENTRO = 0.02712096 eigenvalues EBANDS = -2309.89703216 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.86895033 eV energy without entropy = -376.89607129 energy(sigma->0) = -376.87799065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5348336E+00 (-0.5900309E-01) number of electron 184.0000043 magnetization augmentation part 6.0158763 magnetization Broyden mixing: rms(total) = 0.93337E-01 rms(broyden)= 0.93284E-01 rms(prec ) = 0.11296E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3898 2.2858 1.0149 1.0149 1.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15205.46996998 -Hartree energ DENC = -21455.39859571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.51708817 PAW double counting = 18510.06660006 -18365.39509492 entropy T*S EENTRO = 0.02625010 eigenvalues EBANDS = -2229.86204002 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.33411673 eV energy without entropy = -376.36036683 energy(sigma->0) = -376.34286677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.4966172E-01 (-0.9172363E-02) number of electron 184.0000043 magnetization augmentation part 6.0108288 magnetization Broyden mixing: rms(total) = 0.64584E-01 rms(broyden)= 0.64567E-01 rms(prec ) = 0.81773E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3582 2.2289 1.5501 1.0839 1.0839 0.8444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15205.46996998 -Hartree energ DENC = -21474.55280021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.91461480 PAW double counting = 18510.59209477 -18365.86715103 entropy T*S EENTRO = 0.02609331 eigenvalues EBANDS = -2211.10898223 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.28445501 eV energy without entropy = -376.31054833 energy(sigma->0) = -376.29315279 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2988199E-01 (-0.2474924E-02) number of electron 184.0000043 magnetization augmentation part 6.0082202 magnetization Broyden mixing: rms(total) = 0.39709E-01 rms(broyden)= 0.39700E-01 rms(prec ) = 0.56252E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4156 2.2140 2.2140 0.9482 0.9482 1.0845 1.0845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15205.46996998 -Hartree energ DENC = -21492.51885086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.23154076 PAW double counting = 18507.42216225 -18362.64027830 entropy T*S EENTRO = 0.02681662 eigenvalues EBANDS = -2193.48763908 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.25457302 eV energy without entropy = -376.28138964 energy(sigma->0) = -376.26351190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2019327E-01 (-0.1449425E-02) number of electron 184.0000043 magnetization augmentation part 6.0057867 magnetization Broyden mixing: rms(total) = 0.21299E-01 rms(broyden)= 0.21295E-01 rms(prec ) = 0.35719E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4784 2.6346 2.6346 1.1175 1.1175 0.8876 0.9785 0.9785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15205.46996998 -Hartree energ DENC = -21513.01565113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.57224092 PAW double counting = 18495.65078701 -18350.82309448 entropy T*S EENTRO = 0.02645467 eigenvalues EBANDS = -2173.35679231 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.23437975 eV energy without entropy = -376.26083442 energy(sigma->0) = -376.24319798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3879275E-02 (-0.1287100E-02) number of electron 184.0000043 magnetization augmentation part 6.0048319 magnetization Broyden mixing: rms(total) = 0.14651E-01 rms(broyden)= 0.14646E-01 rms(prec ) = 0.23885E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5095 3.2219 2.5108 1.0724 1.0724 1.1401 1.1401 1.0600 0.8580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15205.46996998 -Hartree energ DENC = -21531.94923832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.82937345 PAW double counting = 18474.94950502 -18330.08684521 entropy T*S EENTRO = 0.02659343 eigenvalues EBANDS = -2154.71156442 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.23050048 eV energy without entropy = -376.25709391 energy(sigma->0) = -376.23936495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9348782E-02 (-0.8221696E-03) number of electron 184.0000043 magnetization augmentation part 6.0035562 magnetization Broyden mixing: rms(total) = 0.99880E-02 rms(broyden)= 0.99829E-02 rms(prec ) = 0.15536E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6367 4.0780 2.4788 2.0498 1.0302 1.0302 1.0912 1.0604 1.0604 0.8515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15205.46996998 -Hartree energ DENC = -21545.41169518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.95341378 PAW double counting = 18453.85057120 -18308.97576018 entropy T*S EENTRO = 0.02665556 eigenvalues EBANDS = -2141.39471002 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.23984926 eV energy without entropy = -376.26650482 energy(sigma->0) = -376.24873445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1273602E-01 (-0.4074482E-03) number of electron 184.0000043 magnetization augmentation part 6.0027375 magnetization Broyden mixing: rms(total) = 0.59295E-02 rms(broyden)= 0.59262E-02 rms(prec ) = 0.86721E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7424 5.1960 2.5848 2.4115 1.0793 1.0793 1.1028 1.1028 0.9839 0.9839 0.8992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15205.46996998 -Hartree energ DENC = -21556.50714834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.02578517 PAW double counting = 18443.66150000 -18298.78228505 entropy T*S EENTRO = 0.02656401 eigenvalues EBANDS = -2130.38867663 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.25258528 eV energy without entropy = -376.27914928 energy(sigma->0) = -376.26143995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.9190139E-02 (-0.1812588E-03) number of electron 184.0000043 magnetization augmentation part 6.0030455 magnetization Broyden mixing: rms(total) = 0.51730E-02 rms(broyden)= 0.51706E-02 rms(prec ) = 0.64917E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6738 5.3927 2.6323 2.4335 1.1277 1.1277 1.0906 1.0906 1.0002 0.9394 0.9394 0.6376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15205.46996998 -Hartree energ DENC = -21561.36853959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.04626926 PAW double counting = 18443.49181495 -18298.61121578 entropy T*S EENTRO = 0.02654093 eigenvalues EBANDS = -2125.55832076 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.26177542 eV energy without entropy = -376.28831634 energy(sigma->0) = -376.27062239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6579045E-02 (-0.2873887E-04) number of electron 184.0000043 magnetization augmentation part 6.0030772 magnetization Broyden mixing: rms(total) = 0.35627E-02 rms(broyden)= 0.35622E-02 rms(prec ) = 0.46648E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8056 6.2453 2.9621 2.4266 1.4316 1.3648 1.3648 1.0664 1.0664 1.0065 1.0065 0.8634 0.8634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15205.46996998 -Hartree energ DENC = -21562.47534113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.04127726 PAW double counting = 18449.40630165 -18304.52548317 entropy T*S EENTRO = 0.02652993 eigenvalues EBANDS = -2124.45331458 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.26835446 eV energy without entropy = -376.29488439 energy(sigma->0) = -376.27719777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8963286E-02 (-0.6780141E-04) number of electron 184.0000043 magnetization augmentation part 6.0029458 magnetization Broyden mixing: rms(total) = 0.23974E-02 rms(broyden)= 0.23966E-02 rms(prec ) = 0.29436E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7974 6.6923 3.1045 2.2533 2.2533 1.1069 1.1069 1.1851 1.1851 0.9704 0.9704 0.8568 0.8407 0.8407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15205.46996998 -Hartree energ DENC = -21564.18055122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.03433622 PAW double counting = 18457.77346562 -18312.89178885 entropy T*S EENTRO = 0.02651507 eigenvalues EBANDS = -2122.75097017 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.27731775 eV energy without entropy = -376.30383281 energy(sigma->0) = -376.28615610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.2665949E-02 (-0.1197543E-04) number of electron 184.0000043 magnetization augmentation part 6.0028461 magnetization Broyden mixing: rms(total) = 0.18887E-02 rms(broyden)= 0.18884E-02 rms(prec ) = 0.22857E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7934 6.8789 3.3410 2.2610 2.2610 1.0654 1.0654 1.0973 1.0973 1.2163 1.2163 0.9420 0.9420 0.8618 0.8618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15205.46996998 -Hartree energ DENC = -21564.48582575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.02966963 PAW double counting = 18458.13480966 -18313.25273146 entropy T*S EENTRO = 0.02651313 eigenvalues EBANDS = -2122.44409449 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.27998370 eV energy without entropy = -376.30649683 energy(sigma->0) = -376.28882141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2112107E-02 (-0.1137568E-04) number of electron 184.0000043 magnetization augmentation part 6.0027390 magnetization Broyden mixing: rms(total) = 0.10827E-02 rms(broyden)= 0.10820E-02 rms(prec ) = 0.14037E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8148 7.3160 3.7754 2.4027 2.4027 1.2760 1.2760 1.0808 1.0808 1.0614 1.0614 0.9117 0.9117 0.8641 0.9008 0.9008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15205.46996998 -Hartree energ DENC = -21564.72034458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.02598922 PAW double counting = 18457.80460895 -18312.92281114 entropy T*S EENTRO = 0.02650899 eigenvalues EBANDS = -2122.20772281 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.28209580 eV energy without entropy = -376.30860479 energy(sigma->0) = -376.29093213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.1300054E-02 (-0.3735494E-05) number of electron 184.0000043 magnetization augmentation part 6.0027353 magnetization Broyden mixing: rms(total) = 0.89139E-03 rms(broyden)= 0.89119E-03 rms(prec ) = 0.11002E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8616 7.7371 4.1378 2.5039 2.5039 1.4399 1.4399 1.0678 1.0678 1.0599 1.0599 1.0506 1.0506 1.0600 0.8488 0.8785 0.8785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15205.46996998 -Hartree energ DENC = -21564.91297922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.02401987 PAW double counting = 18457.65612490 -18312.77424760 entropy T*S EENTRO = 0.02650271 eigenvalues EBANDS = -2122.01449210 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.28339586 eV energy without entropy = -376.30989857 energy(sigma->0) = -376.29223009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.1030194E-02 (-0.4192085E-05) number of electron 184.0000043 magnetization augmentation part 6.0027878 magnetization Broyden mixing: rms(total) = 0.42278E-03 rms(broyden)= 0.42252E-03 rms(prec ) = 0.57885E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9090 8.0761 4.8070 2.5684 2.5684 1.7743 1.1878 1.1878 1.2383 1.2383 1.0435 1.0435 1.0573 1.0573 0.8775 0.8775 0.9252 0.9252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15205.46996998 -Hartree energ DENC = -21565.03574367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.02277512 PAW double counting = 18456.55740531 -18311.67540768 entropy T*S EENTRO = 0.02649962 eigenvalues EBANDS = -2121.89163033 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.28442605 eV energy without entropy = -376.31092567 energy(sigma->0) = -376.29325926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.5344417E-03 (-0.2133247E-05) number of electron 184.0000043 magnetization augmentation part 6.0027626 magnetization Broyden mixing: rms(total) = 0.38183E-03 rms(broyden)= 0.38162E-03 rms(prec ) = 0.45682E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9062 8.3343 5.0355 2.6052 2.6052 1.9040 1.4259 1.4259 1.0938 1.0938 1.0380 1.0380 1.1017 1.0408 1.0408 0.9120 0.9120 0.8526 0.8526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15205.46996998 -Hartree energ DENC = -21565.09377371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.02273264 PAW double counting = 18456.48856414 -18311.60688552 entropy T*S EENTRO = 0.02649964 eigenvalues EBANDS = -2121.83377326 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.28496049 eV energy without entropy = -376.31146014 energy(sigma->0) = -376.29379371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1613499E-03 (-0.4047207E-06) number of electron 184.0000043 magnetization augmentation part 6.0027509 magnetization Broyden mixing: rms(total) = 0.25750E-03 rms(broyden)= 0.25744E-03 rms(prec ) = 0.31640E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9263 8.4687 5.4202 2.9598 2.4713 2.0037 1.2507 1.2507 1.3104 1.3104 1.3094 0.9961 0.9961 1.1186 1.1186 0.9763 0.9763 0.8674 0.8972 0.8972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15205.46996998 -Hartree energ DENC = -21565.12481609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.02280329 PAW double counting = 18456.45928622 -18311.57760362 entropy T*S EENTRO = 0.02649913 eigenvalues EBANDS = -2121.80296636 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.28512184 eV energy without entropy = -376.31162097 energy(sigma->0) = -376.29395489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1302753E-03 (-0.5532289E-06) number of electron 184.0000043 magnetization augmentation part 6.0027555 magnetization Broyden mixing: rms(total) = 0.18667E-03 rms(broyden)= 0.18651E-03 rms(prec ) = 0.22357E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9586 8.5078 5.7779 3.2608 2.5357 2.2991 1.6808 1.6808 1.1762 1.1762 0.9946 0.9946 1.1932 1.1932 1.0521 1.0521 0.9647 0.9647 0.8627 0.9020 0.9020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15205.46996998 -Hartree energ DENC = -21565.13186031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.02258478 PAW double counting = 18456.35823126 -18311.47649269 entropy T*S EENTRO = 0.02649891 eigenvalues EBANDS = -2121.79588965 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.28525212 eV energy without entropy = -376.31175103 energy(sigma->0) = -376.29408509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.7590708E-04 (-0.2631553E-06) number of electron 184.0000043 magnetization augmentation part 6.0027478 magnetization Broyden mixing: rms(total) = 0.15246E-03 rms(broyden)= 0.15241E-03 rms(prec ) = 0.17134E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9648 8.5568 6.1507 3.5532 2.5537 2.4011 1.7892 1.2679 1.2679 1.3178 1.3178 1.2511 1.2511 0.9930 0.9930 1.0200 1.0200 0.9445 0.9445 0.8623 0.9030 0.9030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15205.46996998 -Hartree energ DENC = -21565.14101942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.02256842 PAW double counting = 18456.29189754 -18311.41016629 entropy T*S EENTRO = 0.02649969 eigenvalues EBANDS = -2121.78678355 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.28532803 eV energy without entropy = -376.31182772 energy(sigma->0) = -376.29416126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2981426E-04 (-0.1399821E-06) number of electron 184.0000043 magnetization augmentation part 6.0027388 magnetization Broyden mixing: rms(total) = 0.87471E-04 rms(broyden)= 0.87425E-04 rms(prec ) = 0.10081E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9712 8.6569 6.3040 3.9047 2.5655 2.3798 2.3039 1.4588 1.4588 1.1998 1.1998 1.0064 1.0064 1.1863 1.1863 1.0466 1.0466 0.8810 0.8972 0.9174 0.9174 0.9215 0.9215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15205.46996998 -Hartree energ DENC = -21565.14882392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.02262904 PAW double counting = 18456.42167911 -18311.53995522 entropy T*S EENTRO = 0.02650010 eigenvalues EBANDS = -2121.77906253 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.28535784 eV energy without entropy = -376.31185794 energy(sigma->0) = -376.29419121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1473578E-04 (-0.9119674E-07) number of electron 184.0000043 magnetization augmentation part 6.0027419 magnetization Broyden mixing: rms(total) = 0.67774E-04 rms(broyden)= 0.67728E-04 rms(prec ) = 0.76409E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9779 8.7300 6.6748 4.3024 2.6836 2.5033 1.6819 1.6819 1.3070 1.3070 1.2528 1.2528 1.2521 1.2521 1.0286 1.0286 1.0228 1.0228 0.9565 0.9565 0.9263 0.8699 0.8991 0.8991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15205.46996998 -Hartree energ DENC = -21565.15682428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.02265619 PAW double counting = 18456.43144935 -18311.54969654 entropy T*S EENTRO = 0.02650031 eigenvalues EBANDS = -2121.77113318 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.28537258 eV energy without entropy = -376.31187289 energy(sigma->0) = -376.29420601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.9165798E-05 (-0.3961763E-07) number of electron 184.0000043 magnetization augmentation part 6.0027419 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15205.46996998 -Hartree energ DENC = -21565.15863290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.02262425 PAW double counting = 18456.36547007 -18311.48371213 entropy T*S EENTRO = 0.02650062 eigenvalues EBANDS = -2121.76930722 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.28538174 eV energy without entropy = -376.31188236 energy(sigma->0) = -376.29421528 -------------------------------------------------------------------------------------------------------- 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 -57.5089 2 -57.4317 3 -57.9469 4 -57.7805 5 -57.6445 6 -58.0965 7 -92.9900 8 -93.4540 9 -93.1376 10 -93.6912 11 -92.9109 12 -93.3082 13 -93.7514 14 -93.1672 15 -92.6535 16 -92.8735 17 -79.3456 18 -79.5962 19 -80.4184 20 -80.2020 21 -79.3406 22 -79.9719 23 -80.4638 24 -80.2868 25 -72.1609 26 -72.4124 27 -72.8345 28 -71.9317 29 -72.4942 30 -71.9097 31 -41.6711 32 -41.5565 33 -43.3866 34 -41.2323 35 -41.2108 36 -41.3031 37 -41.7517 38 -41.7788 39 -41.7144 40 -44.6988 41 -44.6374 42 -40.2721 43 -40.1792 44 -39.6587 45 -40.7248 46 -39.6286 47 -39.9183 48 -43.1170 49 -43.1216 50 -40.7203 51 -42.6802 52 -41.9165 53 -41.9051 54 -43.1829 55 -41.2092 56 -40.6860 57 -40.4541 58 -41.8130 59 -41.8165 60 -41.7107 61 -44.8113 62 -44.7968 63 -39.7164 64 -39.8469 65 -39.7230 66 -39.5983 67 -39.7577 68 -39.8286 69 -43.1734 70 -43.1291 71 -42.7392 72 -42.7976 E-fermi : -4.8888 XC(G=0): -1.0269 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0508 2.00000 2 -24.9779 2.00000 3 -24.5413 2.00000 4 -24.4160 2.00000 5 -24.2189 2.00000 6 -24.0239 2.00000 7 -23.4932 2.00000 8 -23.3429 2.00000 9 -20.6686 2.00000 10 -20.6624 2.00000 11 -20.2439 2.00000 12 -20.1647 2.00000 13 -19.4914 2.00000 14 -18.9231 2.00000 15 -17.5138 2.00000 16 -17.2078 2.00000 17 -16.8991 2.00000 18 -16.6903 2.00000 19 -16.2791 2.00000 20 -15.7350 2.00000 21 -13.6867 2.00000 22 -13.6132 2.00000 23 -13.4611 2.00000 24 -13.3279 2.00000 25 -12.8923 2.00000 26 -12.7739 2.00000 27 -12.5092 2.00000 28 -12.4939 2.00000 29 -12.2847 2.00000 30 -12.1034 2.00000 31 -11.6100 2.00000 32 -11.5178 2.00000 33 -11.4869 2.00000 34 -11.4762 2.00000 35 -11.1562 2.00000 36 -11.0424 2.00000 37 -10.6299 2.00000 38 -10.5165 2.00000 39 -10.1876 2.00000 40 -10.0970 2.00000 41 -10.0694 2.00000 42 -9.9463 2.00000 43 -9.9247 2.00000 44 -9.8584 2.00000 45 -9.7836 2.00000 46 -9.6401 2.00000 47 -9.5905 2.00000 48 -9.4268 2.00000 49 -9.4179 2.00000 50 -9.3712 2.00000 51 -9.3405 2.00000 52 -9.2411 2.00000 53 -9.1239 2.00000 54 -9.0768 2.00000 55 -8.9070 2.00000 56 -8.8961 2.00000 57 -8.6812 2.00000 58 -8.6517 2.00000 59 -8.6440 2.00000 60 -8.5946 2.00000 61 -8.3019 2.00000 62 -8.2746 2.00000 63 -8.2115 2.00000 64 -8.1343 2.00000 65 -8.0306 2.00000 66 -7.9299 2.00000 67 -7.9114 2.00000 68 -7.8652 2.00000 69 -7.7595 2.00000 70 -7.6078 2.00000 71 -7.5441 2.00000 72 -7.4341 2.00000 73 -7.3451 2.00000 74 -7.1881 2.00000 75 -7.0795 2.00000 76 -6.9857 2.00000 77 -6.9667 2.00000 78 -6.9203 2.00000 79 -6.7350 2.00000 80 -6.7260 2.00000 81 -6.6788 2.00000 82 -6.5413 2.00000 83 -6.4569 2.00000 84 -6.3079 2.00000 85 -6.0519 2.00000 86 -5.9490 2.00000 87 -5.7072 2.00000 88 -5.5790 2.00001 89 -5.4923 2.00017 90 -5.4083 2.00148 91 -5.1297 2.07079 92 -5.0311 1.92755 93 -1.2521 -0.00000 94 -0.7922 -0.00000 95 -0.7571 -0.00000 96 -0.5010 -0.00000 97 -0.3624 -0.00000 98 -0.2464 -0.00000 99 -0.1009 -0.00000 100 -0.0799 -0.00000 101 -0.0371 -0.00000 102 0.0960 -0.00000 103 0.2046 -0.00000 104 0.2312 -0.00000 105 0.2611 -0.00000 106 0.3571 -0.00000 107 0.4048 -0.00000 108 0.4203 -0.00000 109 0.4472 0.00000 110 0.4944 0.00000 111 0.5444 0.00000 112 0.5486 0.00000 113 0.6655 0.00000 114 0.6915 0.00000 115 0.7098 0.00000 116 0.7410 0.00000 117 0.7526 0.00000 118 0.8069 0.00000 119 0.8122 0.00000 120 0.8273 0.00000 121 0.8532 0.00000 122 0.8909 0.00000 123 0.9196 0.00000 124 0.9442 0.00000 125 0.9696 0.00000 126 1.0202 0.00000 127 1.0603 0.00000 128 1.0713 0.00000 129 1.0833 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.176 13.531 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.531 17.992 0.002 0.004 -0.001 -0.005 -0.013 0.004 0.001 0.002 -4.312 0.001 -0.003 8.438 -0.003 0.005 0.003 0.004 0.001 -4.310 0.001 -0.003 8.433 -0.002 -0.001 -0.001 -0.003 0.001 -4.306 0.005 -0.002 8.425 -0.004 -0.005 8.438 -0.003 0.005 -18.645 0.005 -0.010 -0.010 -0.013 -0.003 8.433 -0.002 0.005 -18.637 0.003 0.003 0.004 0.005 -0.002 8.425 -0.010 0.003 -18.622 total augmentation occupancy for first ion, spin component: 1 7.305 -3.104 0.091 0.191 -0.027 0.014 0.030 -0.005 -3.104 1.346 -0.069 -0.152 0.030 -0.007 -0.017 0.003 0.091 -0.069 1.590 -0.002 -0.007 0.138 -0.003 0.006 0.191 -0.152 -0.002 1.590 0.005 -0.003 0.132 -0.001 -0.027 0.030 -0.007 0.005 1.617 0.006 -0.001 0.125 0.014 -0.007 0.138 -0.003 0.006 0.012 -0.001 0.001 0.030 -0.017 -0.003 0.132 -0.001 -0.001 0.011 -0.000 -0.005 0.003 0.006 -0.001 0.125 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4424.80316 4674.05772 6106.59668 565.79007 -550.38645 1081.30280 Hartree 6401.79605 6822.44395 8340.92294 535.27096 -478.29752 1081.03695 E(xc) -720.57832 -721.55267 -721.48489 -0.09297 -0.48561 -0.33843 Local -12806.77376-13494.22202-16422.54865 -1105.08586 1007.30419 -2166.37177 n-local -57.94783 -57.05224 -53.44609 -1.85446 3.66672 -0.67190 augment 10.03443 10.31400 9.11158 -0.11739 1.20079 -0.18127 Kinetic 2730.07825 2734.61194 2708.35405 16.71854 17.64199 5.54771 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -5.8252864 -18.6365688 -19.7316434 10.6288816 0.6441009 0.3240842 in kB -1.0370158 -3.3176764 -3.5126213 1.8921503 0.1146627 0.0576934 external PRESSURE = -2.6224378 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 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7.42791 5.37652 -0.015801 0.000189 0.060449 9.24548 7.50778 3.99446 0.022865 0.014147 -0.026626 7.49344 7.56011 3.72209 -0.025494 -0.045129 -0.042322 3.59634 9.21029 2.88885 -0.013448 -0.016916 -0.019043 3.92281 8.73388 4.57324 0.016680 0.022875 -0.026632 5.05557 8.27557 3.28753 -0.002661 0.000957 -0.011566 5.50504 11.65688 1.84560 0.107660 -0.064834 0.098579 3.42203 11.62458 4.71227 0.083938 0.014894 -0.040648 11.50997 11.13136 4.26033 -1.173782 0.101357 -0.651420 11.08375 11.91781 6.55341 0.017464 -0.137037 0.040794 14.46801 8.73468 6.22847 -0.766990 0.675108 -1.162029 13.67921 8.63714 3.89815 -0.459378 -0.142636 -0.286858 10.54055 7.35030 6.93588 0.091560 0.042879 0.330333 12.71424 7.71998 8.08276 -0.151709 0.137741 -0.088298 9.69972 9.49924 8.62891 -0.279554 0.067500 -0.027890 11.11362 9.77754 9.45229 0.134159 0.069547 0.113211 14.53849 11.22511 4.76911 -3.466736 0.912771 0.267470 12.63583 11.74496 5.58068 2.787231 -0.355842 -1.546404 19.07158 12.85705 8.12825 1.157227 0.354911 -0.367238 20.51961 12.61610 6.94835 0.279275 0.412485 0.211533 18.06934 12.49399 4.42694 -0.479026 -0.633799 0.840708 16.86560 11.84015 8.96339 0.444150 0.140297 -1.447569 17.06400 10.49577 7.50022 -2.138911 3.085313 1.441770 16.07724 12.39237 7.21959 1.612081 -1.853362 1.743728 17.55317 16.55506 6.61781 0.097662 -0.111207 0.005612 17.63673 15.66724 8.15433 0.040695 -0.030946 -0.024045 16.61181 15.07464 6.83408 0.173802 -0.112304 -0.028369 19.10074 15.07603 4.14337 -0.003652 0.091348 -0.074938 20.45030 16.12609 7.31094 0.069951 0.281899 0.183907 19.13960 8.36950 4.83234 -0.010312 -0.077573 0.313994 19.99886 8.05185 7.12966 0.060207 -0.250281 0.034962 15.59371 5.81223 5.74131 0.010464 0.028183 0.047161 16.59711 7.31787 4.05885 0.005181 -0.078124 0.115965 15.61605 8.35961 8.37200 -0.016904 -0.006899 -0.119778 16.17489 5.96619 8.34674 0.099851 0.148623 0.025789 17.93824 8.70939 9.70487 -0.025651 -0.105860 0.044967 18.59710 7.16174 9.69105 -0.211406 0.155188 -0.096904 18.62030 5.42118 4.00955 0.154067 0.045255 -0.108060 18.16737 4.43358 5.27135 0.118638 -0.281063 0.202626 ----------------------------------------------------------------------------------- total drift: -0.023710 -0.013686 0.005098 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -376.2853817420 eV energy without entropy= -376.3118823585 energy(sigma->0) = -376.29421528 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.497 0.013 2.183 2 0.672 1.507 0.017 2.196 3 0.672 1.504 0.017 2.192 4 0.678 1.517 0.014 2.209 5 0.661 1.381 0.012 2.053 6 0.670 1.493 0.017 2.179 7 0.669 0.967 0.338 1.973 8 0.673 0.964 0.322 1.959 9 0.686 0.974 0.288 1.948 10 0.685 0.878 0.174 1.737 11 0.678 0.979 0.235 1.892 12 0.668 0.959 0.344 1.970 13 0.669 0.945 0.312 1.926 14 0.672 0.961 0.276 1.908 15 0.678 0.980 0.239 1.897 16 0.680 0.981 0.237 1.898 17 1.243 2.950 0.010 4.204 18 1.239 2.972 0.005 4.216 19 1.242 2.950 0.010 4.202 20 1.245 2.946 0.010 4.201 21 1.247 2.904 0.009 4.160 22 1.235 2.987 0.004 4.227 23 1.243 2.949 0.010 4.203 24 1.247 2.946 0.011 4.204 25 0.978 2.201 0.007 3.185 26 0.965 2.233 0.014 3.213 27 1.066 1.867 0.011 2.943 28 0.974 2.188 0.006 3.168 29 0.962 2.246 0.014 3.221 30 0.963 2.238 0.014 3.216 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 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 0.165 37 0.162 0.002 0.000 0.164 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.153 0.006 0.000 0.159 41 0.154 0.006 0.000 0.161 42 0.149 0.001 0.000 0.150 43 0.150 0.001 0.000 0.151 44 0.138 0.000 0.000 0.138 45 0.149 0.001 0.000 0.150 46 0.151 0.001 0.000 0.151 47 0.149 0.001 0.000 0.150 48 0.162 0.004 0.000 0.166 49 0.162 0.004 0.000 0.166 50 0.111 0.001 0.000 0.112 51 0.141 0.003 0.000 0.143 52 0.154 0.002 0.000 0.156 53 0.159 0.002 0.000 0.162 54 0.143 0.005 0.000 0.149 55 0.151 0.002 0.000 0.153 56 0.127 0.001 0.000 0.129 57 0.138 0.001 0.000 0.140 58 0.160 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.160 0.002 0.000 0.162 61 0.155 0.006 0.000 0.161 62 0.157 0.006 0.000 0.163 63 0.150 0.001 0.000 0.150 64 0.153 0.001 0.000 0.154 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.151 67 0.152 0.001 0.000 0.152 68 0.150 0.001 0.000 0.151 69 0.160 0.004 0.000 0.164 70 0.159 0.004 0.000 0.163 71 0.162 0.004 0.000 0.167 72 0.164 0.004 0.000 0.168 -------------------------------------------------- tot 33.05 55.17 3.00 91.22 total amount of memory used by VASP MPI-rank0 563021. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7989. 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): 668.580 User time (sec): 595.586 System time (sec): 72.993 Elapsed time (sec): 668.759 Maximum memory used (kb): 1290212. Average memory used (kb): N/A Minor page faults: 350167 Major page faults: 0 Voluntary context switches: 11527