vasp.6.3.1 04May22 (build Jun 24 2022 14:24:36) complex MD_VERSION_INFO: Compiled 2022-06-24T12:52:24-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.1/17134/x86_64/src/src/build/std from svn 17134 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2023.01.02 00:04:08 running on 60 total cores distrk: each k-point on 60 cores, 1 groups distr: one band on NCORE= 6 cores, 10 groups -------------------------------------------------------------------------------------------------------- INCAR: NPAR = 10 SYSTEM = No title LORBIT = 10 PREC = Normal ENCUT = 262.472 IBRION = -1 NSW = 0 ISIF = 0 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NWRITE = 1 NELM = 60 LHFCALC = .TRUE. PRECFOCK = Normal ALGO = Damped TIME = 0.4 LMAXFOCK = 4 NKREDX = 1 NKREDY = 1 NKREDZ = 1 ISPIN = 2 INIWAV = 1 ISTART = 1 ICHARG = 0 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 2.35 1.44 1.34 0.99 NPAR = 60 POTCAR: PAW_PBE Cs_sv 08Apr2002 POTCAR: PAW_PBE In_d 06Sep2000 POTCAR: PAW_PBE Ag 02Apr2005 POTCAR: PAW_PBE Cl 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Cs_sv 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 non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 POTCAR: PAW_PBE In_d 06Sep2000 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= 2 read in real space projection operators read in non local Contribution for L= 2 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= 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 = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE Ag 02Apr2005 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= 2 read in real space projection operators read in non local Contribution for L= 2 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= 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 = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE Cl 06Sep2000 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 PAW_PBE Cs_sv 08Apr2002 : energy of atom 1 EATOM= -555.6835 kinetic energy error for atom= 0.0137 (will be added to EATOM!!) PAW_PBE In_d 06Sep2000 : energy of atom 2 EATOM=-1576.8302 kinetic energy error for atom= 0.0468 (will be added to EATOM!!) PAW_PBE Ag 02Apr2005 : energy of atom 3 EATOM=-1037.2675 kinetic energy error for atom= 0.0573 (will be added to EATOM!!) PAW_PBE Cl 06Sep2000 : energy of atom 4 EATOM= -409.7259 kinetic energy error for atom= 0.0483 (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 0.250 0.250 0.250- 5 3.71 8 3.71 10 3.71 6 3.71 8 3.71 9 3.71 6 3.71 7 3.71 10 3.71 5 3.71 7 3.71 9 3.71 3 4.54 3 4.54 3 4.54 3 4.54 2 0.750 0.750 0.750- 6 3.71 8 3.71 10 3.71 5 3.71 8 3.71 9 3.71 5 3.71 7 3.71 10 3.71 6 3.71 7 3.71 9 3.71 3 4.54 3 4.54 3 4.54 3 4.54 3 0.000 0.000 0.000- 5 2.55 6 2.55 7 2.55 8 2.55 9 2.55 10 2.55 2 4.54 2 4.54 2 4.54 1 4.54 1 4.54 1 4.54 2 4.54 1 4.54 4 0.500 0.500 0.500- 5 2.70 6 2.70 7 2.70 8 2.70 9 2.70 10 2.70 5 0.757 0.243 0.243- 3 2.55 4 2.70 1 3.71 2 3.71 2 3.71 1 3.71 6 0.243 0.757 0.757- 3 2.55 4 2.70 2 3.71 2 3.71 1 3.71 1 3.71 7 0.243 0.243 0.757- 3 2.55 4 2.70 1 3.71 2 3.71 2 3.71 1 3.71 8 0.757 0.757 0.243- 3 2.55 4 2.70 2 3.71 2 3.71 1 3.71 1 3.71 9 0.243 0.757 0.243- 3 2.55 4 2.70 1 3.71 2 3.71 2 3.71 1 3.71 10 0.757 0.243 0.757- 3 2.55 4 2.70 2 3.71 2 3.71 1 3.71 1 3.71 LATTYP: Found a face centered cubic cell. ALAT = 10.4941994200 Lattice vectors: A1 = ( 0.0000000000, 5.2470997100, 5.2470997100) A2 = ( 5.2470997100, 0.0000000000, 5.2470997100) A3 = ( 5.2470997100, 5.2470997100, 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 face centered cubic supercell. Subroutine GETGRP returns: Found 48 space group operations (whereof 48 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry O_h . 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 face centered cubic supercell. Subroutine GETGRP returns: Found 48 space group operations (whereof 48 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry O_h . Analysis of structural, dynamic, and magnetic symmetry: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a face centered cubic supercell. Subroutine GETGRP returns: Found 48 space group operations (whereof 48 operations were pure point group operations) out of a pool of 48 trial point group operations. The overall configuration has the point symmetry O_h . Subroutine INISYM returns: Found 48 space group operations (whereof 48 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 288.9269 direct lattice vectors reciprocal lattice vectors 0.000000000 5.247099710 5.247099710 -0.095290737 0.095290737 0.095290737 5.247099710 0.000000000 5.247099710 0.095290737 -0.095290737 0.095290737 5.247099710 5.247099710 0.000000000 0.095290737 0.095290737 -0.095290737 length of vectors 7.420519573 7.420519573 7.420519573 0.165048398 0.165048398 0.165048398 position of ions in fractional coordinates (direct lattice) 0.250000000 0.250000000 0.250000000 0.750000000 0.750000000 0.750000000 0.000000000 0.000000000 0.000000000 0.500000000 0.500000000 0.500000000 0.757471780 0.242528220 0.242528220 0.242528220 0.757471780 0.757471780 0.242528220 0.242528220 0.757471780 0.757471780 0.757471780 0.242528220 0.242528220 0.757471780 0.242528220 0.757471780 0.242528220 0.757471780 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 ---------------------------------------------------------------------------------------- KPOINTS: Explicit k-points Read explicit list of k-points. Found 43 k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 0.037037 0.333333 0.000000 0.000000 0.296296 0.333333 0.333333 0.000000 0.222222 -0.333333 0.333333 0.000000 0.444444 0.500000 0.250000 0.750000 0.000000 0.500000 0.281250 0.718750 0.000000 0.500000 0.312500 0.687500 0.000000 0.500000 0.343750 0.656250 0.000000 0.500000 0.375000 0.625000 0.000000 0.500000 0.406250 0.593750 0.000000 0.500000 0.437500 0.562500 0.000000 0.500000 0.468750 0.531250 0.000000 0.500000 0.500000 0.500000 0.000000 0.450000 0.450000 0.450000 0.000000 0.400000 0.400000 0.400000 0.000000 0.350000 0.350000 0.350000 0.000000 0.300000 0.300000 0.300000 0.000000 0.250000 0.250000 0.250000 0.000000 0.200000 0.200000 0.200000 0.000000 0.150000 0.150000 0.150000 0.000000 0.100000 0.100000 0.100000 0.000000 0.050000 0.050000 0.050000 0.000000 0.000000 0.000000 0.000000 0.000000 0.045455 0.000000 0.045455 0.000000 0.090909 0.000000 0.090909 0.000000 0.136364 0.000000 0.136364 0.000000 0.181818 0.000000 0.181818 0.000000 0.227273 0.000000 0.227273 0.000000 0.272727 0.000000 0.272727 0.000000 0.318182 0.000000 0.318182 0.000000 0.363636 0.000000 0.363636 0.000000 0.409091 0.000000 0.409091 0.000000 0.454545 0.000000 0.454545 0.000000 0.500000 0.000000 0.500000 0.000000 0.500000 0.050000 0.550000 0.000000 0.500000 0.100000 0.600000 0.000000 0.500000 0.150000 0.650000 0.000000 0.500000 0.200000 0.700000 0.000000 0.500000 0.250000 0.750000 0.000000 0.468750 0.281250 0.750000 0.000000 0.437500 0.312500 0.750000 0.000000 0.406250 0.343750 0.750000 0.000000 0.375000 0.375000 0.750000 0.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 0.037037 -0.031764 0.031764 0.031764 0.296296 0.000000 0.000000 0.063527 0.222222 0.063527 -0.063527 0.000000 0.444444 0.047645 0.095291 0.000000 0.000000 0.047645 0.089335 0.005956 0.000000 0.047645 0.083379 0.011911 0.000000 0.047645 0.077424 0.017867 0.000000 0.047645 0.071468 0.023823 0.000000 0.047645 0.065512 0.029778 0.000000 0.047645 0.059557 0.035734 0.000000 0.047645 0.053601 0.041690 0.000000 0.047645 0.047645 0.047645 0.000000 0.042881 0.042881 0.042881 0.000000 0.038116 0.038116 0.038116 0.000000 0.033352 0.033352 0.033352 0.000000 0.028587 0.028587 0.028587 0.000000 0.023823 0.023823 0.023823 0.000000 0.019058 0.019058 0.019058 0.000000 0.014294 0.014294 0.014294 0.000000 0.009529 0.009529 0.009529 0.000000 0.004765 0.004765 0.004765 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.008663 0.000000 0.000000 0.000000 0.017326 0.000000 0.000000 0.000000 0.025988 0.000000 0.000000 0.000000 0.034651 0.000000 0.000000 0.000000 0.043314 0.000000 0.000000 0.000000 0.051977 0.000000 0.000000 0.000000 0.060640 0.000000 0.000000 0.000000 0.069302 0.000000 0.000000 0.000000 0.077965 0.000000 0.000000 0.000000 0.086628 0.000000 0.000000 0.000000 0.095291 0.000000 0.000000 0.009529 0.095291 -0.000000 0.000000 0.019058 0.095291 0.000000 0.000000 0.028587 0.095291 -0.000000 0.000000 0.038116 0.095291 0.000000 0.000000 0.047645 0.095291 0.000000 0.000000 0.053601 0.089335 0.000000 0.000000 0.059557 0.083379 0.000000 0.000000 0.065512 0.077424 0.000000 0.000000 0.071468 0.071468 0.000000 0.000000 Subroutine IBZKPT_HF returns following result: ============================================== Found 66 k-points in 1st BZ the following 66 k-points will be used (e.g. in the exchange kernel) Following reciprocal coordinates: # in IRBZ 0.000000 0.000000 0.000000 0.03703704 1 t-inv F 0.333333 0.000000 0.000000 0.03703704 2 t-inv F 0.333333 0.333333 0.000000 0.03703704 3 t-inv F -0.333333 0.333333 0.000000 0.03703704 4 t-inv F 0.500000 0.250000 0.750000 0.00000000 5 t-inv F 0.500000 0.281250 0.718750 0.00000000 6 t-inv F 0.500000 0.312500 0.687500 0.00000000 7 t-inv F 0.500000 0.343750 0.656250 0.00000000 8 t-inv F 0.500000 0.375000 0.625000 0.00000000 9 t-inv F 0.500000 0.406250 0.593750 0.00000000 10 t-inv F 0.500000 0.437500 0.562500 0.00000000 11 t-inv F 0.500000 0.468750 0.531250 0.00000000 12 t-inv F 0.500000 0.500000 0.500000 0.00000000 13 t-inv F 0.450000 0.450000 0.450000 0.00000000 14 t-inv F 0.400000 0.400000 0.400000 0.00000000 15 t-inv F 0.350000 0.350000 0.350000 0.00000000 16 t-inv F 0.300000 0.300000 0.300000 0.00000000 17 t-inv F 0.250000 0.250000 0.250000 0.00000000 18 t-inv F 0.200000 0.200000 0.200000 0.00000000 19 t-inv F 0.150000 0.150000 0.150000 0.00000000 20 t-inv F 0.100000 0.100000 0.100000 0.00000000 21 t-inv F 0.050000 0.050000 0.050000 0.00000000 22 t-inv F 0.000000 0.000000 0.000000 0.00000000 23 t-inv F 0.045455 0.000000 0.045455 0.00000000 24 t-inv F 0.090909 0.000000 0.090909 0.00000000 25 t-inv F 0.136364 0.000000 0.136364 0.00000000 26 t-inv F 0.181818 0.000000 0.181818 0.00000000 27 t-inv F 0.227273 0.000000 0.227273 0.00000000 28 t-inv F 0.272727 0.000000 0.272727 0.00000000 29 t-inv F 0.318182 0.000000 0.318182 0.00000000 30 t-inv F 0.363636 0.000000 0.363636 0.00000000 31 t-inv F 0.409091 0.000000 0.409091 0.00000000 32 t-inv F 0.454545 0.000000 0.454545 0.00000000 33 t-inv F 0.500000 0.000000 0.500000 0.00000000 34 t-inv F 0.500000 0.050000 0.550000 0.00000000 35 t-inv F 0.500000 0.100000 0.600000 0.00000000 36 t-inv F 0.500000 0.150000 0.650000 0.00000000 37 t-inv F 0.500000 0.200000 0.700000 0.00000000 38 t-inv F 0.500000 0.250000 0.750000 0.00000000 39 t-inv F 0.468750 0.281250 0.750000 0.00000000 40 t-inv F 0.437500 0.312500 0.750000 0.00000000 41 t-inv F 0.406250 0.343750 0.750000 0.00000000 42 t-inv F 0.375000 0.375000 0.750000 0.00000000 43 t-inv F -0.333333 0.000000 0.000000 0.03703704 2 t-inv F 0.000000 0.333333 0.000000 0.03703704 2 t-inv F 0.000000 -0.333333 0.000000 0.03703704 2 t-inv F 0.000000 0.000000 0.333333 0.03703704 2 t-inv F 0.000000 0.000000 -0.333333 0.03703704 2 t-inv F 0.333333 0.333333 0.333333 0.03703704 2 t-inv F -0.333333 -0.333333 -0.333333 0.03703704 2 t-inv F -0.333333 -0.333333 0.000000 0.03703704 3 t-inv F 0.000000 0.333333 0.333333 0.03703704 3 t-inv F 0.000000 -0.333333 -0.333333 0.03703704 3 t-inv F 0.333333 0.000000 0.333333 0.03703704 3 t-inv F -0.333333 0.000000 -0.333333 0.03703704 3 t-inv F 0.333333 -0.333333 0.000000 0.03703704 4 t-inv F 0.000000 -0.333333 0.333333 0.03703704 4 t-inv F 0.000000 0.333333 -0.333333 0.03703704 4 t-inv F 0.333333 0.000000 -0.333333 0.03703704 4 t-inv F -0.333333 0.000000 0.333333 0.03703704 4 t-inv F 0.333333 0.333333 0.666667 0.03703704 4 t-inv F -0.333333 -0.333333 -0.666667 0.03703704 4 t-inv F -0.333333 -0.666667 -0.333333 0.03703704 4 t-inv F 0.333333 0.666667 0.333333 0.03703704 4 t-inv F -0.666667 -0.333333 -0.333333 0.03703704 4 t-inv F 0.666667 0.333333 0.333333 0.03703704 4 t-inv F -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 43 k-points in BZ NKDIM = 66 number of bands NBANDS= 60 number of dos NEDOS = 301 number of ions NIONS = 10 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 27000 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 4871 dimension x,y,z NGX = 30 NGY = 30 NGZ = 30 dimension x,y,z NGXF= 60 NGYF= 60 NGZF= 60 support grid NGXF= 60 NGYF= 60 NGZF= 60 ions per type = 2 1 1 6 NGX,Y,Z is equivalent to a cutoff of 6.72, 6.72, 6.72 a.u. NGXF,Y,Z is equivalent to a cutoff of 13.44, 13.44, 13.44 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 = 1 job : 0-new 1-cont 2-samecut ICHARG = 0 charge: 1-file 2-atom 10-const ISPIN = 2 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 = 262.5 eV 19.29 Ry 4.39 a.u. 9.80 9.80 9.80*2*pi/ulx,y,z ENINI = 262.5 initial cutoff ENAUG = 449.7 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F 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 = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = 0.1E-03 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 = 0 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 3 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= -0.126E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 132.90114.82107.87 35.45 Ionic Valenz ZVAL = 9.00 13.00 11.00 7.00 Atomic Wigner-Seitz radii RWIGS = 2.35 1.44 1.34 0.99 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 84.0000 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 = 53 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 = 0.42E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 28.89 194.98 Fermi-wavevector in a.u.,A,eV,Ry = 1.084523 2.049451 16.003027 1.176189 Thomas-Fermi vector in A = 2.220615 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 = 10 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 LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation EXXOEP = 0 0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP LHFCALC = T Hartree Fock is set to LSYMGRAD= F symmetrize gradient (conserves proper symmetry) PRECFOCK=normal Normal, Fast or Accurate (Low or Medium for compatibility) LRHFCALC= F long range Hartree Fock LRSCOR = F long range correlation only (use DFT for short range part) LTHOMAS = F Thomas Fermi screening in HF LMODELHF= F short range full HF, long range fraction AEXX FOCKCORR= 1 mode to apply convergence corrections LFOCKACE= T use Adeptively-Compressed-Exchange operator ENCUT4O = -1.0 cutoff for four orbital integrals eV LMAXFOCK= 4 L truncation for augmentation on plane wave grid LMAXFOCKAE= -1 L truncation for all-electron charge restoration on plane wave grid NMAXFOCKAE= 1 number of basis functions for all-electron charge restoration LFOCKAEDFT= F apply the AE augmentation even for DFT NKREDX = 1 reduce k-point grid by NKREDY = 1 reduce k-point grid by NKREDZ = 1 reduce k-point grid by SHIFTRED= F shift reduced grid of Gamma HFKIDENT= F idential grid for each k-point ODDONLY = F use only odd q-grid points EVENONLY= F use only even q-grid points HFALPHA = -1.0000 decay constant for conv. correction MCALPHA = 0.0000 extent of test-charge in conv. correction in multipole expansion AEXX = 0.2500 exact exchange contribution HFSCREEN= 0.0000 screening length (either q_TF or 0.3 A-1) HFSCREENC= 0.0000 screening length for correlation (either q_TF or 0.3 A-1) HFRCUT = 0.0000 spherical cutoff for potential kernel ALDAX = 0.7500 LDA exchange part AGGAX = 0.7500 GGA exchange part ALDAC = 1.0000 LDA correlation AGGAC = 1.0000 GGA correlation ENCUTFOCK= -1.0 apply spherical cutoff to Coloumb kernel NBANDSGWLOW= 1 first orbital included in HF term NBLOCK_FOCK= 64 blocking factor in FOCK_ACC 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 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 Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid 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 spin polarized calculation Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009)) perform sub-space diagonalisation before 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 18 reciprocal scheme for non local part use partial core corrections no Harris-corrections to forces use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 262.47 volume of cell : 288.93 direct lattice vectors reciprocal lattice vectors 0.000000000 5.247099710 5.247099710 -0.095290737 0.095290737 0.095290737 5.247099710 0.000000000 5.247099710 0.095290737 -0.095290737 0.095290737 5.247099710 5.247099710 0.000000000 0.095290737 0.095290737 -0.095290737 length of vectors 7.420519573 7.420519573 7.420519573 0.165048398 0.165048398 0.165048398 old parameters found on file WAVECAR: energy-cutoff : 262.47 volume of cell : 288.93 direct lattice vectors reciprocal lattice vectors 0.000000000 5.247099710 5.247099710 -0.095290737 0.095290737 0.095290737 5.247099710 0.000000000 5.247099710 0.095290737 -0.095290737 0.095290737 5.247099710 5.247099710 0.000000000 0.095290737 0.095290737 -0.095290737 length of vectors k-points in units of 2pi/SCALE and weight: Explicit k-points 0.00000000 0.00000000 0.00000000 0.037 -0.03176358 0.03176358 0.03176358 0.296 0.00000000 0.00000000 0.06352715 0.222 0.06352715 -0.06352715 0.00000000 0.444 0.04764537 0.09529074 0.00000000 0.000 0.04764537 0.08933507 0.00595567 0.000 0.04764537 0.08337940 0.01191134 0.000 0.04764537 0.07742372 0.01786701 0.000 0.04764537 0.07146805 0.02382268 0.000 0.04764537 0.06551238 0.02977836 0.000 0.04764537 0.05955671 0.03573403 0.000 0.04764537 0.05360104 0.04168970 0.000 0.04764537 0.04764537 0.04764537 0.000 0.04288083 0.04288083 0.04288083 0.000 0.03811629 0.03811629 0.03811629 0.000 0.03335176 0.03335176 0.03335176 0.000 0.02858722 0.02858722 0.02858722 0.000 0.02382268 0.02382268 0.02382268 0.000 0.01905815 0.01905815 0.01905815 0.000 0.01429361 0.01429361 0.01429361 0.000 0.00952907 0.00952907 0.00952907 0.000 0.00476454 0.00476454 0.00476454 0.000 0.00000000 0.00000000 0.00000000 0.000 0.00000000 0.00866279 0.00000000 0.000 0.00000000 0.01732559 0.00000000 0.000 0.00000000 0.02598838 0.00000000 0.000 0.00000000 0.03465118 0.00000000 0.000 0.00000000 0.04331397 0.00000000 0.000 0.00000000 0.05197677 0.00000000 0.000 0.00000000 0.06063956 0.00000000 0.000 0.00000000 0.06930236 0.00000000 0.000 0.00000000 0.07796515 0.00000000 0.000 0.00000000 0.08662795 0.00000000 0.000 0.00000000 0.09529074 0.00000000 0.000 0.00952907 0.09529074 -0.00000000 0.000 0.01905815 0.09529074 0.00000000 0.000 0.02858722 0.09529074 -0.00000000 0.000 0.03811629 0.09529074 0.00000000 0.000 0.04764537 0.09529074 0.00000000 0.000 0.05360104 0.08933507 0.00000000 0.000 0.05955671 0.08337940 0.00000000 0.000 0.06551238 0.07742372 0.00000000 0.000 0.07146805 0.07146805 0.00000000 0.000 k-points in reciprocal lattice and weights: Explicit k-points 0.00000000 0.00000000 0.00000000 0.037 0.33333330 0.00000000 0.00000000 0.296 0.33333330 0.33333330 0.00000000 0.222 -0.33333330 0.33333330 0.00000000 0.444 0.50000000 0.25000000 0.75000000 0.000 0.50000000 0.28125000 0.71875000 0.000 0.50000000 0.31250000 0.68750000 0.000 0.50000000 0.34375000 0.65625000 0.000 0.50000000 0.37500000 0.62500000 0.000 0.50000000 0.40625000 0.59375000 0.000 0.50000000 0.43750000 0.56250000 0.000 0.50000000 0.46875000 0.53125000 0.000 0.50000000 0.50000000 0.50000000 0.000 0.45000000 0.45000000 0.45000000 0.000 0.40000000 0.40000000 0.40000000 0.000 0.35000000 0.35000000 0.35000000 0.000 0.30000000 0.30000000 0.30000000 0.000 0.25000000 0.25000000 0.25000000 0.000 0.20000000 0.20000000 0.20000000 0.000 0.15000000 0.15000000 0.15000000 0.000 0.10000000 0.10000000 0.10000000 0.000 0.05000000 0.05000000 0.05000000 0.000 0.00000000 0.00000000 0.00000000 0.000 0.04545450 0.00000000 0.04545450 0.000 0.09090910 0.00000000 0.09090910 0.000 0.13636360 0.00000000 0.13636360 0.000 0.18181820 0.00000000 0.18181820 0.000 0.22727270 0.00000000 0.22727270 0.000 0.27272730 0.00000000 0.27272730 0.000 0.31818180 0.00000000 0.31818180 0.000 0.36363640 0.00000000 0.36363640 0.000 0.40909090 0.00000000 0.40909090 0.000 0.45454550 0.00000000 0.45454550 0.000 0.50000000 0.00000000 0.50000000 0.000 0.50000000 0.05000000 0.55000000 0.000 0.50000000 0.10000000 0.60000000 0.000 0.50000000 0.15000000 0.65000000 0.000 0.50000000 0.20000000 0.70000000 0.000 0.50000000 0.25000000 0.75000000 0.000 0.46875000 0.28125000 0.75000000 0.000 0.43750000 0.31250000 0.75000000 0.000 0.40625000 0.34375000 0.75000000 0.000 0.37500000 0.37500000 0.75000000 0.000 position of ions in fractional coordinates (direct lattice) 0.25000000 0.25000000 0.25000000 0.75000000 0.75000000 0.75000000 0.00000000 0.00000000 0.00000000 0.50000000 0.50000000 0.50000000 0.75747178 0.24252822 0.24252822 0.24252822 0.75747178 0.75747178 0.24252822 0.24252822 0.75747178 0.75747178 0.75747178 0.24252822 0.24252822 0.75747178 0.24252822 0.75747178 0.24252822 0.75747178 position of ions in cartesian coordinates (Angst): 2.62354985 2.62354985 2.62354985 7.87064956 7.87064956 7.87064956 0.00000000 0.00000000 0.00000000 5.24709971 5.24709971 5.24709971 2.54513951 5.24709971 5.24709971 7.94905991 5.24709971 5.24709971 5.24709971 5.24709971 2.54513951 5.24709971 5.24709971 7.94905991 5.24709971 2.54513951 5.24709971 5.24709971 7.94905991 5.24709971 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 2741 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 2788 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 2798 k-point 4 : -0.3333 0.3333 0.0000 plane waves: 2774 k-point 5 : 0.5000 0.2500 0.7500 plane waves: 2780 k-point 6 : 0.5000 0.2812 0.7188 plane waves: 2780 k-point 7 : 0.5000 0.3125 0.6875 plane waves: 2788 k-point 8 : 0.5000 0.3438 0.6562 plane waves: 2778 k-point 9 : 0.5000 0.3750 0.6250 plane waves: 2784 k-point 10 : 0.5000 0.4062 0.5938 plane waves: 2794 k-point 11 : 0.5000 0.4375 0.5625 plane waves: 2796 k-point 12 : 0.5000 0.4688 0.5312 plane waves: 2798 k-point 13 : 0.5000 0.5000 0.5000 plane waves: 2788 k-point 14 : 0.4500 0.4500 0.4500 plane waves: 2800 k-point 15 : 0.4000 0.4000 0.4000 plane waves: 2803 k-point 16 : 0.3500 0.3500 0.3500 plane waves: 2803 k-point 17 : 0.3000 0.3000 0.3000 plane waves: 2800 k-point 18 : 0.2500 0.2500 0.2500 plane waves: 2782 k-point 19 : 0.2000 0.2000 0.2000 plane waves: 2788 k-point 20 : 0.1500 0.1500 0.1500 plane waves: 2770 k-point 21 : 0.1000 0.1000 0.1000 plane waves: 2761 k-point 22 : 0.0500 0.0500 0.0500 plane waves: 2737 k-point 23 : 0.0000 0.0000 0.0000 plane waves: 2741 k-point 24 : 0.0455 0.0000 0.0455 plane waves: 2737 k-point 25 : 0.0909 0.0000 0.0909 plane waves: 2762 k-point 26 : 0.1364 0.0000 0.1364 plane waves: 2766 k-point 27 : 0.1818 0.0000 0.1818 plane waves: 2778 k-point 28 : 0.2273 0.0000 0.2273 plane waves: 2802 k-point 29 : 0.2727 0.0000 0.2727 plane waves: 2810 k-point 30 : 0.3182 0.0000 0.3182 plane waves: 2810 k-point 31 : 0.3636 0.0000 0.3636 plane waves: 2810 k-point 32 : 0.4091 0.0000 0.4091 plane waves: 2790 k-point 33 : 0.4545 0.0000 0.4545 plane waves: 2798 k-point 34 : 0.5000 0.0000 0.5000 plane waves: 2778 k-point 35 : 0.5000 0.0500 0.5500 plane waves: 2794 k-point 36 : 0.5000 0.1000 0.6000 plane waves: 2794 k-point 37 : 0.5000 0.1500 0.6500 plane waves: 2786 k-point 38 : 0.5000 0.2000 0.7000 plane waves: 2782 k-point 39 : 0.5000 0.2500 0.7500 plane waves: 2780 k-point 40 : 0.4688 0.2812 0.7500 plane waves: 2779 k-point 41 : 0.4375 0.3125 0.7500 plane waves: 2796 k-point 42 : 0.4062 0.3438 0.7500 plane waves: 2806 k-point 43 : 0.3750 0.3750 0.7500 plane waves: 2810 maximum and minimum number of plane-waves per node : 483 446 maximum number of plane-waves: 2810 maximum index in each direction: IXMAX= 10 IYMAX= 9 IZMAX= 9 IXMIN= -10 IYMIN= -10 IZMIN= -10 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 42 to avoid them WARNING: aliasing errors must be expected set NGY to 40 to avoid them WARNING: aliasing errors must be expected set NGZ to 40 to avoid them parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) Radii for the augmentation spheres in the non-local exchange for species 1 augmentation radius 1.414 (default was 1.131) energy cutoff for augmentation 1049.9 for species 2 augmentation radius 1.347 (default was 1.077) energy cutoff for augmentation 1049.9 for species 3 augmentation radius 1.406 (default was 1.125) energy cutoff for augmentation 1049.9 for species 4 augmentation radius 1.176 (default was 0.941) energy cutoff for augmentation 1049.9 real space projection operators: total allocation : 1107.61 KBytes max/ min on nodes : 191.55 181.31 Maximum index for augmentation-charges in exchange 194 SETUP_FOCK is finished total amount of memory used by VASP MPI-rank0 57354. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 12464. kBytes fftplans : 426. kBytes grid : 720. kBytes one-center: 62. kBytes HF : 129. kBytes nonlr-proj: 428. kBytes wavefun : 13125. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 19 NGY = 19 NGZ = 19 (NGX = 60 NGY = 60 NGZ = 60) gives a total of 6859 points charge density for first step will be calculated from the start-wavefunctions -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 271 (set IRDMAX) -------------------------------------------------------------------------------------------------------- initial charge from wavefunction First call to EWALD: gamma= 0.268 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.4110568E+02 (-0.2143478E+00) number of electron 84.0000199 magnetization 0.0000071 augmentation part 3.0081213 magnetization 0.0002527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1665.95358948 -exchange EXHF = 212.72783148 -V(xc)+E(xc) XCENC = 134.42404964 PAW double counting = 7277.10174017 -7215.03068888 entropy T*S EENTRO = 0.00356234 eigenvalues EBANDS = -601.93537950 atomic energy EATOM = 6169.49445290 --------------------------------------------------- free energy TOTEN = -41.10567894 eV energy without entropy = -41.10924128 energy(sigma->0) = -41.10686638 exchange ACFDT corr. = 0.00024787 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1444685E+00 (-0.1161932E+00) number of electron 84.0000199 magnetization 0.0000069 augmentation part 3.0508823 magnetization 0.0001417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1671.04849319 -exchange EXHF = 212.92648602 -V(xc)+E(xc) XCENC = 134.64739804 PAW double counting = 7552.63858406 -7490.14603139 entropy T*S EENTRO = 0.00353007 eigenvalues EBANDS = -597.82841091 atomic energy EATOM = 6169.49445290 --------------------------------------------------- free energy TOTEN = -41.25014745 eV energy without entropy = -41.25367751 energy(sigma->0) = -41.25132414 exchange ACFDT corr. = 0.00019467 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.8025006E-01 (-0.4741718E-01) number of electron 84.0000199 magnetization 0.0000062 augmentation part 3.0683468 magnetization 0.0000969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1669.48699101 -exchange EXHF = 213.00882223 -V(xc)+E(xc) XCENC = 134.72142369 PAW double counting = 7934.14671739 -7871.08214976 entropy T*S EENTRO = 0.00350931 eigenvalues EBANDS = -600.19850771 atomic energy EATOM = 6169.49445290 --------------------------------------------------- free energy TOTEN = -41.33039751 eV energy without entropy = -41.33390682 energy(sigma->0) = -41.33156728 exchange ACFDT corr. = 0.00015526 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3346684E-01 (-0.1932823E-01) number of electron 84.0000199 magnetization 0.0000057 augmentation part 3.0862785 magnetization 0.0001043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1669.63501763 -exchange EXHF = 213.11283186 -V(xc)+E(xc) XCENC = 134.83369627 PAW double counting = 8231.15140983 -8167.80737649 entropy T*S EENTRO = 0.00349602 eigenvalues EBANDS = -600.57967509 atomic energy EATOM = 6169.49445290 --------------------------------------------------- free energy TOTEN = -41.36386435 eV energy without entropy = -41.36736037 energy(sigma->0) = -41.36502969 exchange ACFDT corr. = 0.00013257 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1402641E-01 (-0.9327912E-02) number of electron 84.0000198 magnetization 0.0000061 augmentation part 3.0938616 magnetization 0.0000587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1670.92886974 -exchange EXHF = 213.20168318 -V(xc)+E(xc) XCENC = 134.93401209 PAW double counting = 8404.43678889 -8341.00132392 entropy T*S EENTRO = 0.00348754 eigenvalues EBANDS = -599.58043486 atomic energy EATOM = 6169.49445290 --------------------------------------------------- free energy TOTEN = -41.37789075 eV energy without entropy = -41.38137829 energy(sigma->0) = -41.37905326 exchange ACFDT corr. = 0.00011923 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.7017976E-02 (-0.4075183E-02) number of electron 84.0000198 magnetization 0.0000078 augmentation part 3.0974540 magnetization 0.0000487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1671.29099999 -exchange EXHF = 213.24152719 -V(xc)+E(xc) XCENC = 134.96858877 PAW double counting = 8486.42672824 -8422.94042298 entropy T*S EENTRO = 0.00348239 eigenvalues EBANDS = -599.35057508 atomic energy EATOM = 6169.49445290 --------------------------------------------------- free energy TOTEN = -41.38490873 eV energy without entropy = -41.38839112 energy(sigma->0) = -41.38606952 exchange ACFDT corr. = 0.00011188 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3183732E-02 (-0.2058090E-02) number of electron 84.0000198 magnetization 0.0000109 augmentation part 3.1000494 magnetization 0.0000675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1671.43565978 -exchange EXHF = 213.26560458 -V(xc)+E(xc) XCENC = 134.97889590 PAW double counting = 8517.84062916 -8454.32924509 entropy T*S EENTRO = 0.00347931 eigenvalues EBANDS = -599.26855722 atomic energy EATOM = 6169.49445290 --------------------------------------------------- free energy TOTEN = -41.38809246 eV energy without entropy = -41.39157177 energy(sigma->0) = -41.38925223 exchange ACFDT corr. = 0.00010863 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1590891E-02 (-0.9116601E-03) number of electron 84.0000198 magnetization 0.0000148 augmentation part 3.1011860 magnetization 0.0000535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1671.62880731 -exchange EXHF = 213.28737857 -V(xc)+E(xc) XCENC = 134.98594959 PAW double counting = 8529.89576587 -8466.36858587 entropy T*S EENTRO = 0.00347740 eigenvalues EBANDS = -599.12162109 atomic energy EATOM = 6169.49445290 --------------------------------------------------- free energy TOTEN = -41.38968335 eV energy without entropy = -41.39316075 energy(sigma->0) = -41.39084248 exchange ACFDT corr. = 0.00010778 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.7263198E-03 (-0.4265346E-03) number of electron 84.0000198 magnetization 0.0000184 augmentation part 3.1029445 magnetization 0.0000305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1671.66690980 -exchange EXHF = 213.30143405 -V(xc)+E(xc) XCENC = 134.98624760 PAW double counting = 8539.24418291 -8475.69519355 entropy T*S EENTRO = 0.00347625 eigenvalues EBANDS = -599.12040587 atomic energy EATOM = 6169.49445290 --------------------------------------------------- free energy TOTEN = -41.39040967 eV energy without entropy = -41.39388592 energy(sigma->0) = -41.39156842 exchange ACFDT corr. = 0.00010815 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3360034E-03 (-0.1946461E-03) number of electron 84.0000198 magnetization 0.0000209 augmentation part 3.1044400 magnetization 0.0000298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1671.73482138 -exchange EXHF = 213.31080673 -V(xc)+E(xc) XCENC = 134.98645705 PAW double counting = 8548.31814690 -8484.75256606 entropy T*S EENTRO = 0.00347559 eigenvalues EBANDS = -599.07900275 atomic energy EATOM = 6169.49445290 --------------------------------------------------- free energy TOTEN = -41.39074567 eV energy without entropy = -41.39422126 energy(sigma->0) = -41.39190420 exchange ACFDT corr. = 0.00010920 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1546103E-03 (-0.8820496E-04) number of electron 84.0000198 magnetization 0.0000226 augmentation part 3.1048353 magnetization 0.0000282 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1671.80986311 -exchange EXHF = 213.31734122 -V(xc)+E(xc) XCENC = 134.98792114 PAW double counting = 8555.76403854 -8492.18878436 entropy T*S EENTRO = 0.00347522 eigenvalues EBANDS = -599.02178689 atomic energy EATOM = 6169.49445290 --------------------------------------------------- free energy TOTEN = -41.39090028 eV energy without entropy = -41.39437550 energy(sigma->0) = -41.39205869 exchange ACFDT corr. = 0.00011063 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.6946961E-04 (-0.3930439E-04) number of electron 84.0000198 magnetization 0.0000239 augmentation part 3.1054295 magnetization 0.0000176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1671.80219823 -exchange EXHF = 213.32045895 -V(xc)+E(xc) XCENC = 134.98779859 PAW double counting = 8561.22599589 -8497.64257789 entropy T*S EENTRO = 0.00347503 eigenvalues EBANDS = -599.04067988 atomic energy EATOM = 6169.49445290 --------------------------------------------------- free energy TOTEN = -41.39096975 eV energy without entropy = -41.39444478 energy(sigma->0) = -41.39212809 exchange ACFDT corr. = 0.00011220 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3173258E-04 (-0.1800327E-04) number of electron 84.0000198 magnetization 0.0000249 augmentation part 3.1059063 magnetization 0.0000156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1671.82389524 -exchange EXHF = 213.32292435 -V(xc)+E(xc) XCENC = 134.98845661 PAW double counting = 8564.09543012 -8500.50769807 entropy T*S EENTRO = 0.00347494 eigenvalues EBANDS = -599.02645187 atomic energy EATOM = 6169.49445290 --------------------------------------------------- free energy TOTEN = -41.39100149 eV energy without entropy = -41.39447642 energy(sigma->0) = -41.39215980 exchange ACFDT corr. = 0.00011379 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1465616E-04 (-0.8383532E-05) number of electron 84.0000198 magnetization 0.0000256 augmentation part 3.1060479 magnetization 0.0000148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1671.84390427 -exchange EXHF = 213.32450898 -V(xc)+E(xc) XCENC = 134.98910630 PAW double counting = 8565.05971358 -8501.46969198 entropy T*S EENTRO = 0.00347491 eigenvalues EBANDS = -599.01098129 atomic energy EATOM = 6169.49445290 --------------------------------------------------- free energy TOTEN = -41.39101614 eV energy without entropy = -41.39449105 energy(sigma->0) = -41.39217445 exchange ACFDT corr. = 0.00011531 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.6695989E-05 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-------------------------------------------------- tot 0.000 0.000 0.000 0.000 VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 262.47 volume of cell : 288.93 direct lattice vectors reciprocal lattice vectors 0.000000000 5.247099710 5.247099710 -0.095290737 0.095290737 0.095290737 5.247099710 0.000000000 5.247099710 0.095290737 -0.095290737 0.095290737 5.247099710 5.247099710 0.000000000 0.095290737 0.095290737 -0.095290737 length of vectors 7.420519573 7.420519573 7.420519573 0.165048398 0.165048398 0.165048398 FORCES acting on ions: Electron-Ion Ewald-Force Non-Local-Force ----------------------------------------------------------------------------------------------- -.232E-03 -.993E-04 -.129E-03 -.132E-13 -.933E-14 -.229E-13 0.705E-18 0.651E-18 -.318E-18 0.228E-03 0.931E-04 0.130E-03 0.140E-13 0.933E-14 0.235E-13 -.922E-18 -.705E-18 -.542E-19 -.452E-06 -.171E-05 0.167E-05 0.111E-15 0.000E+00 0.580E-13 -.132E-22 -.132E-22 -.106E-21 0.574E-06 0.164E-06 0.248E-06 0.137E-13 -.142E-13 0.598E-20 0.000E+00 0.000E+00 0.232E-22 -.614E+02 -.509E-02 -.468E-02 0.624E+02 0.000E+00 -.518E-15 -.104E+01 0.260E-17 0.000E+00 0.614E+02 0.509E-02 0.468E-02 -.624E+02 0.000E+00 0.206E-15 0.104E+01 -.867E-18 -.520E-17 -.467E-02 -.612E-02 -.614E+02 -.116E-13 0.178E-14 0.624E+02 -.173E-17 -.694E-17 -.104E+01 0.467E-02 0.612E-02 0.614E+02 0.709E-14 0.888E-15 -.624E+02 -.173E-17 -.347E-17 0.104E+01 -.514E-02 -.614E+02 -.611E-02 -.119E-14 0.624E+02 -.348E-14 -.173E-17 -.104E+01 -.173E-17 0.514E-02 0.614E+02 0.611E-02 0.564E-14 -.624E+02 0.310E-14 0.000E+00 0.104E+01 0.173E-17 ----------------------------------------------------------------------------------------------- -.194E-05 -.560E-05 0.584E-05 -.733E-16 0.000E+00 -.748E-14 -.520E-17 0.000E+00 0.000E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 2.62355 2.62355 2.62355 -0.000000 0.000000 0.000000 7.87065 7.87065 7.87065 -0.000000 -0.000000 0.000000 0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 5.24710 5.24710 5.24710 -0.000000 -0.000000 0.000000 2.54514 5.24710 5.24710 -0.276573 0.000000 0.000000 7.94906 5.24710 5.24710 0.276573 0.000000 -0.000000 5.24710 5.24710 2.54514 -0.000000 0.000000 -0.276573 5.24710 5.24710 7.94906 -0.000000 0.000000 0.276573 5.24710 2.54514 5.24710 -0.000000 -0.276573 -0.000000 5.24710 7.94906 5.24710 -0.000000 0.276573 0.000000 ----------------------------------------------------------------------------------- total drift: -0.000002 -0.000006 0.000006 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -41.3910228373 eV energy without entropy= -41.3944977547 energy(sigma->0) = -41.39218114 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- total charge # of ion s p d tot ------------------------------------------ 1 2.251 4.733 0.017 7.001 2 2.251 4.733 0.017 7.001 3 0.657 0.558 9.983 11.197 4 0.178 0.146 9.410 9.735 5 1.589 3.589 0.000 5.178 6 1.589 3.589 0.000 5.178 7 1.589 3.589 0.000 5.178 8 1.589 3.589 0.000 5.178 9 1.589 3.589 0.000 5.178 10 1.589 3.589 0.000 5.178 -------------------------------------------------- tot 14.871 31.705 19.427 66.002 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 -0.000 0.000 0.000 2 0.000 -0.000 0.000 0.000 3 -0.000 -0.000 0.000 -0.000 4 -0.000 0.000 0.000 0.000 5 0.000 0.000 0.000 0.000 6 0.000 0.000 0.000 0.000 7 0.000 0.000 0.000 0.000 8 0.000 0.000 0.000 0.000 9 0.000 0.000 0.000 0.000 10 0.000 0.000 0.000 0.000 -------------------------------------------------- tot 0.000 0.000 0.000 0.000 total amount of memory used by VASP MPI-rank0 67615. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 12464. kBytes fftplans : 426. kBytes grid : 720. kBytes one-center: 62. kBytes HF : 129. kBytes nonlr-proj: 1031. kBytes wavefun : 13125. kBytes fock_wrk : 9658. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5289.211 User time (sec): 5278.644 System time (sec): 10.567 Elapsed time (sec): 5320.526 Maximum memory used (kb): 168700. Average memory used (kb): N/A Minor page faults: 29917 Major page faults: 48 Voluntary context switches: 171683