vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.04.06 20:31:28 running 96 mpi-ranks, on 2 nodes distrk: each k-point on 96 cores, 1 groups distr: one band on NCORE= 12 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: LPLANE = .TRUE. NCORE = 8 NPAR = 8 LSCALU = .FALSE. NSIM = 4 SYSTEM = Bulk_VBiO4_HSE06 PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-08 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 LHFCALC = .TRUE. HFSCREEN = 0.2 PRECFOCK = Normal ALGO = All TIME = 0.4 LMAXFOCK = 4 NKREDX = 1 NKREDY = 1 NKREDZ = 1 IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 2.310 VDW_A1 = 0.383 VDW_A2 = 5.685 ISPIN = 2 INIWAV = 1 ISTART = 1 NBANDS = 160 ICHARG = 0 LWAVE = .TRUE. LCHARG = .TRUE. ADDGRID = .TRUE. ISMEAR = 0 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.34 1.46 0.73 NPAR = 96 POTCAR: PAW_PBE V_sv 02Aug2007 POTCAR: PAW_PBE Bi_d 06Sep2000 POTCAR: PAW_PBE O 08Apr2002 ----------------------------------------------------------------------------- | | | 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. | | | ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The value NCORE = 8 specified in the INCAR file was overwritten, | | because it was not compatible with the 96 processes available: | | NCORE = 12 | | was used instead, please check that this makes sense for your | | machine. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE V_sv 02Aug2007 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 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 = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE Bi_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 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 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE V_sv 02Aug2007 : energy of atom 1 EATOM=-1952.1149 kinetic energy error for atom= 0.0322 (will be added to EATOM!!) PAW_PBE Bi_d 06Sep2000 : energy of atom 2 EATOM=-1959.2045 kinetic energy error for atom= 0.0072 (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!!) POSCAR: Bulk_VBiO4_HSE06 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 0.500 0.500 0.000- 14 1.73 16 1.73 17 1.73 20 1.73 2 0.500 0.000 0.250- 10 1.73 11 1.73 13 1.73 15 1.73 3 0.000 0.000 0.500- 9 1.73 12 1.73 22 1.73 24 1.73 4 0.000 0.500 0.750- 18 1.73 19 1.73 21 1.73 23 1.73 5 0.000 0.000 0.000- 14 2.41 16 2.41 17 2.41 20 2.41 10 2.44 11 2.44 21 2.44 23 2.44 6 0.000 0.500 0.250- 10 2.41 11 2.41 13 2.41 15 2.41 9 2.44 14 2.44 12 2.44 16 2.44 7 0.500 0.500 0.500- 9 2.41 12 2.41 22 2.41 24 2.41 18 2.44 19 2.44 13 2.44 15 2.44 8 0.500 0.000 0.750- 18 2.41 19 2.41 21 2.41 23 2.41 17 2.44 22 2.44 20 2.44 24 2.44 9 0.142 0.750 0.420- 3 1.73 7 2.41 6 2.44 10 0.750 0.142 0.170- 2 1.73 6 2.41 5 2.44 11 0.250 0.858 0.170- 2 1.73 6 2.41 5 2.44 12 0.858 0.250 0.420- 3 1.73 7 2.41 6 2.44 13 0.642 0.750 0.330- 2 1.73 6 2.41 7 2.44 14 0.750 0.642 0.080- 1 1.73 5 2.41 6 2.44 15 0.358 0.250 0.330- 2 1.73 6 2.41 7 2.44 16 0.250 0.358 0.080- 1 1.73 5 2.41 6 2.44 17 0.642 0.250 0.920- 1 1.73 5 2.41 8 2.44 18 0.250 0.642 0.670- 4 1.73 8 2.41 7 2.44 19 0.750 0.358 0.670- 4 1.73 8 2.41 7 2.44 20 0.358 0.750 0.920- 1 1.73 5 2.41 8 2.44 21 0.142 0.250 0.830- 4 1.73 8 2.41 5 2.44 22 0.250 0.142 0.580- 3 1.73 7 2.41 8 2.44 23 0.858 0.750 0.830- 4 1.73 8 2.41 5 2.44 24 0.750 0.858 0.580- 3 1.73 7 2.41 8 2.44 LATTYP: Found a simple tetragonal cell. ALAT = 5.0881869800 C/A-ratio = 2.2602012024 Lattice vectors: A1 = ( 5.0881869800, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 5.0881869800, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 11.5003263300) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns following result: LATTYP: Found a body centered tetragonal cell. ALAT = 5.0881869800 C/A-ratio = 2.2602012024 Lattice vectors: A1 = ( 2.5440934900, -2.5440934900, -5.7501631650) A2 = ( -2.5440934900, 2.5440934900, -5.7501631650) A3 = ( 2.5440934900, 2.5440934900, 5.7501631650) 2 primitive cells build up your supercell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 8 space group operations (whereof 4 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry S_4 . The point group associated with its full space group is C_4h. Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns following result: LATTYP: Found a body centered tetragonal cell. ALAT = 5.0881869800 C/A-ratio = 2.2602012024 Lattice vectors: A1 = ( 2.5440934900, -2.5440934900, -5.7501631650) A2 = ( -2.5440934900, 2.5440934900, -5.7501631650) A3 = ( 2.5440934900, 2.5440934900, 5.7501631650) 2 primitive cells build up your supercell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 8 space group operations (whereof 4 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry S_4 . The point group associated with its full space group is C_4h. Analysis of structural, dynamic, and magnetic symmetry: ===================================================================== Subroutine PRICEL returns following result: LATTYP: Found a body centered tetragonal cell. ALAT = 5.0881869800 C/A-ratio = 2.2602012024 Lattice vectors: A1 = ( 2.5440934900, -2.5440934900, -5.7501631650) A2 = ( -2.5440934900, 2.5440934900, -5.7501631650) A3 = ( 2.5440934900, 2.5440934900, 5.7501631650) 2 primitive cells build up your supercell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 8 space group operations (whereof 4 operations were pure point group operations) out of a pool of 16 trial point group operations. The overall configuration has the point symmetry S_4 . The point group associated with its full space group is C_4h. Subroutine INISYM returns: Found 8 space group operations (whereof 4 operations are pure point group operations), and found 2 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 148.8697 direct lattice vectors reciprocal lattice vectors 2.544093490 -2.544093490 -5.750163165 0.196533658 0.000000000 -0.086954054 -2.544093490 2.544093490 -5.750163165 0.000000000 0.196533658 -0.086954054 2.544093490 2.544093490 5.750163165 0.196533658 0.196533658 0.000000000 length of vectors 6.783008167 6.783008167 6.783008167 0.214910415 0.214910415 0.277940565 position of ions in fractional coordinates (direct lattice) 0.500000000 0.500000000 0.000000000 0.250000000 0.750000000 0.500000000 0.000000000 0.000000000 0.000000000 0.750000000 0.250000000 0.500000000 0.721810350 0.330241720 0.891513030 0.580297320 0.971810350 0.891568630 0.080241720 0.688728690 0.108431370 0.438728690 0.830297320 0.108486970 0.311271310 0.419702680 0.391513030 0.669758280 0.561271310 0.391568630 0.028189650 0.919758280 0.608486970 0.169702680 0.278189650 0.608431370 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 7 4 6 5 17 6 18 7 19 8 20 9 13 10 14 11 15 12 16 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 5 5 3 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.039306732 0.000000000 0.000000000 0.200000000 0.000000000 0.000000000 0.000000000 0.039306732 0.000000000 0.000000000 0.200000000 0.000000000 0.000000000 0.000000000 0.028984685 0.000000000 0.000000000 0.333333333 Length of vectors 0.039306732 0.039306732 0.028984685 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 14 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.200000 0.000000 0.000000 4.000000 0.400000 0.000000 0.000000 4.000000 0.200000 0.200000 0.000000 4.000000 0.400000 0.200000 0.000000 4.000000 -0.400000 0.200000 0.000000 4.000000 0.400000 0.400000 0.000000 4.000000 0.000000 0.000000 0.333333 2.000000 0.200000 0.000000 0.333333 8.000000 0.400000 0.000000 0.333333 8.000000 0.200000 0.200000 0.333333 8.000000 0.400000 0.200000 0.333333 8.000000 -0.400000 0.200000 -0.333333 8.000000 0.400000 0.400000 0.333333 8.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.039307 0.000000 0.000000 4.000000 0.078613 0.000000 0.000000 4.000000 0.039307 0.039307 0.000000 4.000000 0.078613 0.039307 0.000000 4.000000 -0.078613 0.039307 0.000000 4.000000 0.078613 0.078613 0.000000 4.000000 0.000000 0.000000 0.028985 2.000000 0.039307 0.000000 0.028985 8.000000 0.078613 0.000000 0.028985 8.000000 0.039307 0.039307 0.028985 8.000000 0.078613 0.039307 0.028985 8.000000 -0.078613 0.039307 -0.028985 8.000000 0.078613 0.078613 0.028985 8.000000 Subroutine IBZKPT_HF returns following result: ============================================== Found 75 k-points in 1st BZ the following 75 k-points will be used (e.g. in the exchange kernel) Following reciprocal coordinates: # in IRBZ 0.000000 0.000000 0.000000 0.01333333 1 t-inv F 0.200000 0.000000 0.000000 0.01333333 2 t-inv F 0.400000 0.000000 0.000000 0.01333333 3 t-inv F 0.200000 0.200000 0.000000 0.01333333 4 t-inv F 0.400000 0.200000 0.000000 0.01333333 5 t-inv F -0.400000 0.200000 0.000000 0.01333333 6 t-inv F 0.400000 0.400000 0.000000 0.01333333 7 t-inv F 0.000000 0.000000 0.333333 0.01333333 8 t-inv F 0.200000 0.000000 0.333333 0.01333333 9 t-inv F 0.400000 0.000000 0.333333 0.01333333 10 t-inv F 0.200000 0.200000 0.333333 0.01333333 11 t-inv F 0.400000 0.200000 0.333333 0.01333333 12 t-inv F -0.400000 0.200000 -0.333333 0.01333333 13 t-inv F 0.400000 0.400000 0.333333 0.01333333 14 t-inv F 0.000000 -0.200000 0.000000 0.01333333 2 t-inv F -0.200000 0.000000 0.000000 0.01333333 2 t-inv F 0.000000 0.200000 0.000000 0.01333333 2 t-inv F 0.000000 -0.400000 0.000000 0.01333333 3 t-inv F -0.400000 0.000000 0.000000 0.01333333 3 t-inv F 0.000000 0.400000 0.000000 0.01333333 3 t-inv F 0.200000 -0.200000 0.000000 0.01333333 4 t-inv F -0.200000 -0.200000 0.000000 0.01333333 4 t-inv F -0.200000 0.200000 0.000000 0.01333333 4 t-inv F 0.200000 -0.400000 0.000000 0.01333333 5 t-inv F -0.400000 -0.200000 0.000000 0.01333333 5 t-inv F -0.200000 0.400000 0.000000 0.01333333 5 t-inv F 0.200000 0.400000 0.000000 0.01333333 6 t-inv F 0.400000 -0.200000 0.000000 0.01333333 6 t-inv F -0.200000 -0.400000 0.000000 0.01333333 6 t-inv F 0.400000 -0.400000 0.000000 0.01333333 7 t-inv F -0.400000 -0.400000 0.000000 0.01333333 7 t-inv F -0.400000 0.400000 0.000000 0.01333333 7 t-inv F 0.000000 0.000000 -0.333333 0.01333333 8 t-inv F 0.000000 -0.200000 -0.333333 0.01333333 9 t-inv F -0.200000 0.000000 0.333333 0.01333333 9 t-inv F 0.000000 0.200000 -0.333333 0.01333333 9 t-inv F -0.200000 0.000000 -0.333333 0.01333333 9 t-inv F 0.000000 0.200000 0.333333 0.01333333 9 t-inv F 0.200000 0.000000 -0.333333 0.01333333 9 t-inv F 0.000000 -0.200000 0.333333 0.01333333 9 t-inv F 0.000000 -0.400000 -0.333333 0.01333333 10 t-inv F -0.400000 0.000000 0.333333 0.01333333 10 t-inv F 0.000000 0.400000 -0.333333 0.01333333 10 t-inv F -0.400000 0.000000 -0.333333 0.01333333 10 t-inv F 0.000000 0.400000 0.333333 0.01333333 10 t-inv F 0.400000 0.000000 -0.333333 0.01333333 10 t-inv F 0.000000 -0.400000 0.333333 0.01333333 10 t-inv F 0.200000 -0.200000 -0.333333 0.01333333 11 t-inv F -0.200000 -0.200000 0.333333 0.01333333 11 t-inv F -0.200000 0.200000 -0.333333 0.01333333 11 t-inv F -0.200000 -0.200000 -0.333333 0.01333333 11 t-inv F -0.200000 0.200000 0.333333 0.01333333 11 t-inv F 0.200000 0.200000 -0.333333 0.01333333 11 t-inv F 0.200000 -0.200000 0.333333 0.01333333 11 t-inv F 0.200000 -0.400000 -0.333333 0.01333333 12 t-inv F -0.400000 -0.200000 0.333333 0.01333333 12 t-inv F -0.200000 0.400000 -0.333333 0.01333333 12 t-inv F -0.400000 -0.200000 -0.333333 0.01333333 12 t-inv F -0.200000 0.400000 0.333333 0.01333333 12 t-inv F 0.400000 0.200000 -0.333333 0.01333333 12 t-inv F 0.200000 -0.400000 0.333333 0.01333333 12 t-inv F 0.200000 0.400000 0.333333 0.01333333 13 t-inv F 0.400000 -0.200000 -0.333333 0.01333333 13 t-inv F -0.200000 -0.400000 0.333333 0.01333333 13 t-inv F 0.400000 -0.200000 0.333333 0.01333333 13 t-inv F -0.200000 -0.400000 -0.333333 0.01333333 13 t-inv F -0.400000 0.200000 0.333333 0.01333333 13 t-inv F 0.200000 0.400000 -0.333333 0.01333333 13 t-inv F 0.400000 -0.400000 -0.333333 0.01333333 14 t-inv F -0.400000 -0.400000 0.333333 0.01333333 14 t-inv F -0.400000 0.400000 -0.333333 0.01333333 14 t-inv F -0.400000 -0.400000 -0.333333 0.01333333 14 t-inv F -0.400000 0.400000 0.333333 0.01333333 14 t-inv F 0.400000 0.400000 -0.333333 0.01333333 14 t-inv F 0.400000 -0.400000 0.333333 0.01333333 14 t-inv F -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 14 k-points in BZ NKDIM = 75 number of bands NBANDS= 160 number of dos NEDOS = 301 number of ions NIONS = 24 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 43904 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 52327 dimension x,y,z NGX = 28 NGY = 28 NGZ = 56 dimension x,y,z NGXF= 56 NGYF= 56 NGZF= 112 support grid NGXF= 112 NGYF= 112 NGZF= 224 ions per type = 4 4 16 NGX,Y,Z is equivalent to a cutoff of 9.15, 9.15, 8.10 a.u. NGXF,Y,Z is equivalent to a cutoff of 18.30, 18.30, 16.19 a.u. SYSTEM = Bulk_VBiO4_HSE06 POSCAR = Bulk_VBiO4_HSE06 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 = 400.0 eV 29.40 Ry 5.42 a.u. 8.30 8.30 18.75*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps EDIFF = 0.1E-07 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 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 = 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= -0.592E-27a.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 = 50.94208.98 16.00 Ionic Valenz ZVAL = 13.00 15.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.34 1.46 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 208.0000 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; METHOD = LEGACY ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 58 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 = 0.16E-10 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 12.41 83.72 Fermi-wavevector in a.u.,A,eV,Ry = 1.452615 2.745044 28.709520 2.110090 Thomas-Fermi vector in A = 2.569976 Write flags LWAVE = T write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = T 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 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= 0.2000 screening length (either q_TF or 0.3 A-1) HFSCREENC= 0.2000 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 LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- 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)) preconditioned conjugated gradient 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 56 reciprocal scheme for non local part use partial core corrections no Harris-corrections to forces use gradient corrections use of overlap-Matrix (Vanderbilt PP) Gauss-broadening in eV SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 297.74 direct lattice vectors reciprocal lattice vectors 5.088186980 0.000000000 0.000000000 0.196533658 0.000000000 0.000000000 0.000000000 5.088186980 0.000000000 0.000000000 0.196533658 0.000000000 0.000000000 0.000000000 11.500326330 0.000000000 0.000000000 0.086954054 length of vectors 5.088186980 5.088186980 11.500326330 0.196533658 0.196533658 0.086954054 old parameters found on file WAVECAR: energy-cutoff : 400.00 volume of cell : 297.74 direct lattice vectors reciprocal lattice vectors 5.088186980 0.000000000 0.000000000 0.196533658 0.000000000 0.000000000 0.000000000 5.088186980 0.000000000 0.000000000 0.196533658 0.000000000 0.000000000 0.000000000 11.500326330 0.000000000 0.000000000 0.086954054 length of vectors k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.013 0.03930673 0.00000000 0.00000000 0.053 0.07861346 0.00000000 0.00000000 0.053 0.03930673 0.03930673 0.00000000 0.053 0.07861346 0.03930673 0.00000000 0.053 -0.07861346 0.03930673 0.00000000 0.053 0.07861346 0.07861346 0.00000000 0.053 0.00000000 0.00000000 0.02898468 0.027 0.03930673 0.00000000 0.02898468 0.107 0.07861346 0.00000000 0.02898468 0.107 0.03930673 0.03930673 0.02898468 0.107 0.07861346 0.03930673 0.02898468 0.107 -0.07861346 0.03930673 -0.02898468 0.107 0.07861346 0.07861346 0.02898468 0.107 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.013 0.20000000 0.00000000 0.00000000 0.053 0.40000000 0.00000000 0.00000000 0.053 0.20000000 0.20000000 0.00000000 0.053 0.40000000 0.20000000 0.00000000 0.053 -0.40000000 0.20000000 0.00000000 0.053 0.40000000 0.40000000 0.00000000 0.053 0.00000000 0.00000000 0.33333333 0.027 0.20000000 0.00000000 0.33333333 0.107 0.40000000 0.00000000 0.33333333 0.107 0.20000000 0.20000000 0.33333333 0.107 0.40000000 0.20000000 0.33333333 0.107 -0.40000000 0.20000000 -0.33333333 0.107 0.40000000 0.40000000 0.33333333 0.107 position of ions in fractional coordinates (direct lattice) 0.50000000 0.50000000 0.00000000 0.50000000 0.00000000 0.25000000 0.00000000 0.00000000 0.50000000 0.00000000 0.50000000 0.75000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 0.25000000 0.50000000 0.50000000 0.50000000 0.50000000 0.00000000 0.75000000 0.14154083 0.74997220 0.41973048 0.75002780 0.14154083 0.16973048 0.24997220 0.85845917 0.16973048 0.85845917 0.25002780 0.41973048 0.64154083 0.74997220 0.33026952 0.75002780 0.64154083 0.08026952 0.35845917 0.25002780 0.33026952 0.24997220 0.35845917 0.08026952 0.64154083 0.24997220 0.91973048 0.25002780 0.64154083 0.66973048 0.74997220 0.35845917 0.66973048 0.35845917 0.75002780 0.91973048 0.14154083 0.24997220 0.83026952 0.25002780 0.14154083 0.58026952 0.85845917 0.75002780 0.83026952 0.74997220 0.85845917 0.58026952 position of ions in cartesian coordinates (Angst): 2.54409349 2.54409349 0.00000000 2.54409349 0.00000000 2.87508158 0.00000000 0.00000000 5.75016317 0.00000000 2.54409349 8.62524475 0.00000000 0.00000000 0.00000000 0.00000000 2.54409349 2.87508158 2.54409349 2.54409349 5.75016317 2.54409349 0.00000000 8.62524475 0.72018621 3.81599878 4.82703749 3.81628169 0.72018621 1.95195591 1.27190529 4.36800077 1.95195591 4.36800077 1.27218820 4.82703749 3.26427970 3.81599878 3.79820726 3.81628169 3.26427970 0.92312567 1.82390728 1.27218820 3.79820726 1.27190529 1.82390728 0.92312567 3.26427970 1.27190529 10.57720066 1.27218820 3.26427970 7.70211907 3.81599878 1.82390728 7.70211907 1.82390728 3.81628169 10.57720066 0.72018621 1.27190529 9.54837042 1.27218820 0.72018621 6.67328884 4.36800077 3.81628169 9.54837042 3.81599878 4.36800077 6.67328884 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 5425 k-point 2 : 0.2000 0.0000 0.0000 plane waves: 5417 k-point 3 : 0.4000 0.0000 0.0000 plane waves: 5412 k-point 4 : 0.2000 0.2000 0.0000 plane waves: 5406 k-point 5 : 0.4000 0.2000 0.0000 plane waves: 5422 k-point 6 : -0.4000 0.2000 0.0000 plane waves: 5422 k-point 7 : 0.4000 0.4000 0.0000 plane waves: 5382 k-point 8 : 0.0000 0.0000 0.3333 plane waves: 5434 k-point 9 : 0.2000 0.0000 0.3333 plane waves: 5408 k-point 10 : 0.4000 0.0000 0.3333 plane waves: 5416 k-point 11 : 0.2000 0.2000 0.3333 plane waves: 5404 k-point 12 : 0.4000 0.2000 0.3333 plane waves: 5398 k-point 13 : -0.4000 0.2000-0.3333 plane waves: 5398 k-point 14 : 0.4000 0.4000 0.3333 plane waves: 5415 maximum and minimum number of plane-waves per node : 474 432 maximum number of plane-waves: 5434 maximum index in each direction: IXMAX= 8 IYMAX= 8 IZMAX= 19 IXMIN= -8 IYMIN= -8 IZMIN= -19 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 36 to avoid them WARNING: aliasing errors must be expected set NGY to 36 to avoid them WARNING: aliasing errors must be expected set NGZ to 80 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 1.245 (default was 0.996) energy cutoff for augmentation 1600.0 for species 2 augmentation radius 1.357 (default was 1.086) energy cutoff for augmentation 1600.0 for species 3 augmentation radius 0.902 (default was 0.722) energy cutoff for augmentation 1600.0 real space projection operators: total allocation : 2620.56 KBytes max/ min on nodes : 340.25 120.88 Maximum index for augmentation-charges in exchange 266 SETUP_FOCK is finished total amount of memory used by VASP MPI-rank0 50423. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 3138. kBytes fftplans : 1129. kBytes grid : 939. kBytes one-center: 62. kBytes HF : 129. kBytes nonlr-proj: 1049. kBytes wavefun : 13977. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 17 NGY = 17 NGZ = 37 (NGX = 56 NGY = 56 NGZ =112) gives a total of 10693 points charge density for first step will be calculated from the start-wavefunctions -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 2454 (set IRDMAX) -------------------------------------------------------------------------------------------------------- initial charge from wavefunction First call to EWALD: gamma= 0.265 Maximum number of real-space cells 3x 3x 2 Maximum number of reciprocal cells 2x 2x 4 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2209719E+03 (-0.6954233E+00) number of electron 208.0000006 magnetization -0.0000000 augmentation part 51.8177985 magnetization 0.0000586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 840.76469371 Ewald energy TEWEN = -16641.87894808 -Hartree energ DENC = -5768.57997754 -exchange EXHF = 611.66880657 -V(xc)+E(xc) XCENC = 713.31150663 PAW double counting = 26103.94819201 -26026.43087724 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2547.71629497 atomic energy EATOM = 22493.94103959 --------------------------------------------------- free energy TOTEN = -220.97185932 eV energy without entropy = -220.97185932 energy(sigma->0) = -220.97185932 exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.7031994E+00 (-0.3021049E+00) number of electron 208.0000006 magnetization -0.0000000 augmentation part 51.8766380 magnetization 0.0000095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 840.76469371 Ewald energy TEWEN = -16641.87894808 -Hartree energ DENC = -5730.30784735 -exchange EXHF = 612.43428458 -V(xc)+E(xc) XCENC = 712.48687407 PAW double counting = 26598.06318835 -26518.79234849 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2588.38599511 atomic energy EATOM = 22493.94103959 --------------------------------------------------- free energy TOTEN = -221.67505873 eV energy without entropy = -221.67505873 energy(sigma->0) = -221.67505873 exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3019785E+00 (-0.8999014E-01) number of electron 208.0000006 magnetization -0.0000000 augmentation part 51.8819404 magnetization -0.0001355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 840.76469371 Ewald energy TEWEN = -16641.87894808 -Hartree energ DENC = -5722.88810782 -exchange EXHF = 612.55344445 -V(xc)+E(xc) XCENC = 712.04698006 PAW double counting = 26791.59386954 -26713.79187239 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2594.31813633 atomic energy EATOM = 22493.94103959 --------------------------------------------------- free energy TOTEN = -221.97703727 eV energy without entropy = -221.97703727 energy(sigma->0) = -221.97703727 exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.9060158E-01 (-0.3559859E-01) number of electron 208.0000006 magnetization -0.0000000 augmentation part 51.9657316 magnetization 0.0000583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 840.76469371 Ewald energy TEWEN = -16641.87894808 -Hartree energ DENC = -5727.19341730 -exchange EXHF = 613.22328306 -V(xc)+E(xc) XCENC = 712.34521864 PAW double counting = 26784.11544194 -26705.69132705 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2591.69362337 atomic energy EATOM = 22493.94103959 --------------------------------------------------- free energy TOTEN = -222.06763885 eV energy without entropy = -222.06763885 energy(sigma->0) = -222.06763885 exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3566844E-01 (-0.1500910E-01) number of electron 208.0000006 magnetization -0.0000000 augmentation part 51.9706690 magnetization -0.0000185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 840.76469371 Ewald energy TEWEN = -16641.87894808 -Hartree energ DENC = -5736.02095703 -exchange EXHF = 613.65987168 -V(xc)+E(xc) XCENC = 712.70596165 PAW double counting = 26717.56850193 -26638.99416464 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2583.84930610 atomic energy EATOM = 22493.94103959 --------------------------------------------------- free energy TOTEN = -222.10330729 eV energy without entropy = -222.10330729 energy(sigma->0) = -222.10330729 exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1503697E-01 (-0.5212670E-02) number of electron 208.0000006 magnetization -0.0000000 augmentation part 51.9752940 magnetization -0.0000011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 840.76469371 Ewald energy TEWEN = -16641.87894808 -Hartree energ DENC = -5735.22774320 -exchange EXHF = 613.66846590 -V(xc)+E(xc) XCENC = 712.68427134 PAW double counting = 26689.82161337 -26611.18269023 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2584.70904665 atomic energy EATOM = 22493.94103959 --------------------------------------------------- free energy TOTEN = -222.11834426 eV energy without entropy = -222.11834426 energy(sigma->0) = -222.11834426 exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.5216780E-02 (-0.1648354E-02) number of electron 208.0000006 magnetization -0.0000000 augmentation part 51.9908226 magnetization 0.0000269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 840.76469371 Ewald energy TEWEN = -16641.87894808 -Hartree energ DENC = -5734.64729337 -exchange EXHF = 613.65112414 -V(xc)+E(xc) XCENC = 712.65877076 PAW double counting = 26702.56743541 -26623.76755004 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2585.41283315 atomic energy EATOM = 22493.94103959 --------------------------------------------------- free energy TOTEN = -222.12356104 eV energy without entropy = -222.12356104 energy(sigma->0) = -222.12356104 exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1643151E-02 (-0.6021940E-03) number of electron 208.0000006 magnetization -0.0000000 augmentation part 51.9879746 magnetization 0.0000219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 840.76469371 Ewald energy TEWEN = -16641.87894808 -Hartree energ DENC = -5736.02019181 -exchange EXHF = 613.67733278 -V(xc)+E(xc) XCENC = 712.69863731 PAW double counting = 26710.89995199 -26632.10709634 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2584.10062335 atomic energy EATOM = 22493.94103959 --------------------------------------------------- free energy TOTEN = -222.12520419 eV energy without entropy = -222.12520419 energy(sigma->0) = -222.12520419 exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.6034229E-03 (-0.2513730E-03) number of electron 208.0000006 magnetization -0.0000000 augmentation part 51.9891869 magnetization 0.0000202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 840.76469371 Ewald energy TEWEN = -16641.87894808 -Hartree energ DENC = -5735.52033318 -exchange EXHF = 613.67584014 -V(xc)+E(xc) XCENC = 712.68742646 PAW double counting = 26715.32392880 -26636.55715285 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2584.56230220 atomic energy EATOM = 22493.94103959 --------------------------------------------------- free energy TOTEN = -222.12580761 eV energy without entropy = -222.12580761 energy(sigma->0) = -222.12580761 exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2508452E-03 (-0.8192718E-04) number of electron 208.0000006 magnetization -0.0000000 augmentation part 51.9896397 magnetization 0.0000137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 840.76469371 Ewald energy TEWEN = -16641.87894808 -Hartree energ DENC = -5735.29090206 -exchange EXHF = 613.66380095 -V(xc)+E(xc) XCENC = 712.67568854 PAW double counting = 26712.61270134 -26633.88664533 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2584.72748713 atomic energy EATOM = 22493.94103959 --------------------------------------------------- free energy TOTEN = -222.12605846 eV energy without entropy = -222.12605846 energy(sigma->0) = -222.12605846 exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.8146552E-04 (-0.2383254E-04) number of electron 208.0000006 magnetization -0.0000000 augmentation part 51.9889641 magnetization 0.0000080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 840.76469371 Ewald energy TEWEN = -16641.87894808 -Hartree energ DENC = -5735.32239865 -exchange EXHF = 613.66461396 -V(xc)+E(xc) XCENC = 712.67649917 PAW double counting = 26709.57425484 -26630.86282569 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2584.68306877 atomic energy EATOM = 22493.94103959 --------------------------------------------------- free energy TOTEN = -222.12613992 eV energy without entropy = -222.12613992 energy(sigma->0) = -222.12613992 exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2385298E-04 (-0.8020958E-05) number of electron 208.0000006 magnetization -0.0000000 augmentation part 51.9887055 magnetization 0.0000044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 840.76469371 Ewald energy TEWEN = -16641.87894808 -Hartree energ DENC = -5735.27805510 -exchange EXHF = 613.66491621 -V(xc)+E(xc) XCENC = 712.67567419 PAW double counting = 26708.51187824 -26629.80274464 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2584.72461790 atomic energy EATOM = 22493.94103959 --------------------------------------------------- free energy TOTEN = -222.12616378 eV energy without entropy = -222.12616378 energy(sigma->0) = -222.12616378 exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.8080446E-05 (-0.3340283E-05) number of electron 208.0000006 magnetization -0.0000000 augmentation part 51.9886369 magnetization 0.0000052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 840.76469371 Ewald energy TEWEN = -16641.87894808 -Hartree energ DENC = -5735.25535819 -exchange EXHF = 613.66337185 -V(xc)+E(xc) XCENC = 712.67427601 PAW double counting = 26708.20520483 -26629.49644321 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2584.74400837 atomic energy EATOM = 22493.94103959 --------------------------------------------------- free energy TOTEN = -222.12617186 eV energy without entropy = -222.12617186 energy(sigma->0) = -222.12617186 exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3360772E-05 (-0.1402192E-05) number of electron 208.0000006 magnetization -0.0000000 augmentation part 51.9885930 magnetization 0.0000053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 840.76469371 Ewald energy TEWEN = -16641.87894808 -Hartree energ DENC = -5735.26528275 -exchange EXHF = 613.66358528 -V(xc)+E(xc) XCENC = 712.67454105 PAW double counting = 26708.09847360 -26629.38821157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2584.73606604 atomic energy EATOM = 22493.94103959 --------------------------------------------------- free energy TOTEN = -222.12617522 eV energy without entropy = -222.12617522 energy(sigma->0) = -222.12617522 exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1418553E-05 (-0.4500984E-06) number of electron 208.0000006 magnetization -0.0000000 augmentation part 51.9885707 magnetization 0.0000029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 840.76469371 Ewald energy TEWEN = -16641.87894808 -Hartree energ DENC = -5735.27345170 -exchange EXHF = 613.66426463 -V(xc)+E(xc) XCENC = 712.67508900 PAW double counting = 26708.02543370 -26629.31395807 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2584.73033942 atomic energy EATOM = 22493.94103959 --------------------------------------------------- free energy TOTEN = -222.12617664 eV energy without entropy = -222.12617664 energy(sigma->0) = -222.12617664 exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.4509529E-06 (-0.1701670E-06) number of electron 208.0000006 magnetization -0.0000000 augmentation part 51.9885617 magnetization 0.0000021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 840.76469371 Ewald energy TEWEN = -16641.87894808 -Hartree energ DENC = -5735.27299487 -exchange EXHF = 613.66432877 -V(xc)+E(xc) XCENC = 712.67513058 PAW double counting = 26707.99268874 -26629.28080992 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2584.73130560 atomic energy EATOM = 22493.94103959 --------------------------------------------------- free energy TOTEN = -222.12617709 eV energy without entropy = -222.12617709 energy(sigma->0) = -222.12617709 exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1767221E-06 (-0.2215537E-06) number of electron 208.0000006 magnetization -0.0000000 augmentation part 51.9885431 magnetization 0.0000056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 840.76469371 Ewald energy TEWEN = -16641.87894808 -Hartree energ DENC = -5735.27170708 -exchange EXHF = 613.66429943 -V(xc)+E(xc) XCENC = 712.67508758 PAW double counting = 26707.99217827 -26629.27993391 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2584.73288678 atomic energy EATOM = 22493.94103959 --------------------------------------------------- free energy TOTEN = -222.12617726 eV energy without entropy = -222.12617726 energy(sigma->0) = -222.12617726 exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1276494E-06 (-0.2656748E-06) number of electron 208.0000006 magnetization -0.0000000 augmentation part 51.9885492 magnetization 0.0000030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 840.76469371 Ewald energy TEWEN = -16641.87894808 -Hartree energ DENC = -5735.27226966 -exchange EXHF = 613.66455285 -V(xc)+E(xc) XCENC = 712.67521771 PAW double counting = 26708.03713013 -26629.32403605 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2584.73355733 atomic energy EATOM = 22493.94103959 --------------------------------------------------- free energy TOTEN = -222.12617714 eV energy without entropy = -222.12617714 energy(sigma->0) = -222.12617714 exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2489978E-06 (-0.1056039E-07) number of electron 208.0000006 magnetization -0.0000000 augmentation part 51.9885471 magnetization 0.0000024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 840.76469371 Ewald energy TEWEN = -16641.87894808 -Hartree energ DENC = -5735.27208983 -exchange EXHF = 613.66442779 -V(xc)+E(xc) XCENC = 712.67515844 PAW double counting = 26708.01622462 -26629.30337217 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2584.73331146 atomic energy EATOM = 22493.94103959 --------------------------------------------------- free energy TOTEN = -222.12617739 eV energy without entropy = -222.12617739 energy(sigma->0) = -222.12617739 exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.7814378E-08 (-0.1172065E-07) number of electron 208.0000006 magnetization -0.0000000 augmentation part 51.9885445 magnetization 0.0000015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 840.76469371 Ewald energy TEWEN = -16641.87894808 -Hartree energ DENC = -5735.27198672 -exchange EXHF = 613.66442106 -V(xc)+E(xc) XCENC = 712.67515729 PAW double counting = 26708.01097583 -26629.29813957 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2584.73339050 atomic energy EATOM = 22493.94103959 --------------------------------------------------- free energy TOTEN = -222.12617739 eV energy without entropy = -222.12617739 energy(sigma->0) = -222.12617739 exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1486478E-07 ( 0.4966902E-08) number of electron 208.0000006 magnetization -0.0000000 augmentation part 51.9885447 magnetization 0.0000010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 840.76469371 Ewald energy TEWEN = -16641.87894808 -Hartree energ DENC = -5735.27221393 -exchange EXHF = 613.66443233 -V(xc)+E(xc) XCENC = 712.67517700 PAW double counting = 26708.00012178 -26629.28727217 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2584.73320761 atomic energy EATOM = 22493.94103959 --------------------------------------------------- free energy TOTEN = -222.12617738 eV energy without entropy = -222.12617738 energy(sigma->0) = -222.12617738 exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2235538E-07 (-0.1077403E-07) number of electron 208.0000006 magnetization 0.0000000 augmentation part 51.9885430 magnetization 0.0000016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 840.76469371 Ewald energy TEWEN = -16641.87894808 -Hartree energ DENC = -5735.27311981 -exchange EXHF = 613.66445927 -V(xc)+E(xc) XCENC = 712.67521840 PAW double counting = 26707.98759897 -26629.27470380 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2584.73241564 atomic energy EATOM = 22493.94103959 --------------------------------------------------- free energy TOTEN = -222.12617740 eV energy without entropy = -222.12617740 energy(sigma->0) = -222.12617740 exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2755769E-07 (-0.7030954E-09) number of electron 208.0000006 magnetization -0.0000000 augmentation part 51.9885421 magnetization 0.0000015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 840.76469371 Ewald energy TEWEN = -16641.87894808 -Hartree energ DENC = -5735.27289709 -exchange EXHF = 613.66444773 -V(xc)+E(xc) XCENC = 712.67520215 PAW double counting = 26707.99312677 -26629.28021032 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2584.73263189 atomic energy EATOM = 22493.94103959 --------------------------------------------------- free energy TOTEN = -222.12617743 eV energy without entropy = -222.12617743 energy(sigma->0) = -222.12617743 exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.3458626E-07 ( 0.5210430E-10) number of electron 208.0000006 magnetization -0.0000000 augmentation part 51.9885395 magnetization 0.0000013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 840.76469371 Ewald energy TEWEN = -16641.87894808 -Hartree energ DENC = -5735.27282066 -exchange EXHF = 613.66444740 -V(xc)+E(xc) XCENC = 712.67519939 PAW double counting = 26707.99386299 -26629.28094141 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2584.73271032 atomic energy EATOM = 22493.94103959 --------------------------------------------------- free energy TOTEN = -222.12617739 eV energy without entropy = -222.12617739 energy(sigma->0) = -222.12617739 exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2856541E-07 ( 0.1459896E-10) number of electron 208.0000006 magnetization -0.0000000 augmentation part 51.9885381 magnetization 0.0000012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 840.76469371 Ewald energy TEWEN = -16641.87894808 -Hartree energ DENC = -5735.27261218 -exchange EXHF = 613.66444811 -V(xc)+E(xc) XCENC = 712.67519366 PAW double counting = 26707.99429236 -26629.28135901 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2584.73292559 atomic energy EATOM = 22493.94103959 --------------------------------------------------- free energy TOTEN = -222.12617742 eV energy without entropy = -222.12617742 energy(sigma->0) = -222.12617742 exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1896842E-07 (-0.1434550E-11) number of electron 208.0000006 magnetization 0.0000000 augmentation part 51.9885381 magnetization 0.0000012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 840.76469371 Ewald energy TEWEN = -16641.87894808 -Hartree energ DENC = -5735.27255373 -exchange EXHF = 613.66444983 -V(xc)+E(xc) XCENC = 712.67519230 PAW double counting = 26707.99332314 -26629.28038453 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2584.73298967 atomic energy EATOM = 22493.94103959 --------------------------------------------------- free energy TOTEN = -222.12617744 eV energy without entropy = -222.12617744 energy(sigma->0) = -222.12617744 exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3493551E-07 (-0.1424800E-11) number of electron 208.0000006 magnetization -0.0000000 augmentation part 51.9885381 magnetization 0.0000012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 840.76469371 Ewald energy TEWEN = -16641.87894808 -Hartree energ DENC = -5735.27255371 -exchange EXHF = 613.66444985 -V(xc)+E(xc) XCENC = 712.67519230 PAW double counting = 26707.99331605 -26629.28037742 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2584.73298976 atomic energy EATOM = 22493.94103959 --------------------------------------------------- free energy TOTEN = -222.12617748 eV energy without entropy = -222.12617748 energy(sigma->0) = -222.12617748 exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.6792106E-08 (-0.6322006E-12) number of electron 208.0000006 magnetization -0.0000000 augmentation part 51.9885381 magnetization 0.0000012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 840.76469371 Ewald 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Required parameters not defined in the INCAR file will be replaced with PBE defaults ones. --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF unknown parameters VDW_S6 = 1.0000 VDW_S8 = 2.3100 VDW_A1 = 0.3830 VDW_A2 = 5.6850 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -6.65349 E6 (eV) : -2.4650 E8 (eV) : -4.1885 % E8 : 62.95 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 840.76469 840.76469 840.76469 Ewald -5511.79100 -5511.79100 -5618.34472 -0.00000 0.00000 -0.00000 Hartree 1926.37151 1926.37151 1882.52954 0.00000 -0.00000 -0.00000 E(xc) -802.75061 -802.75061 -802.95235 -0.00000 0.00000 0.00000 Local -446.74034 -446.74034 -296.83099 -0.00000 -0.00000 0.00000 n-local 687.05478 689.19501 683.38026 0.05473 -0.03584 -0.00074 augment 876.58457 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0.196533658 0.086954054 FORCES acting on ions: Electron-Ion Ewald-Force Non-Local-Force ----------------------------------------------------------------------------------------------- -.289E-06 -.238E-06 -.324E-07 -.111E-12 0.111E-12 -.639E-13 0.000E+00 -.108E-18 0.694E-17 0.351E-06 0.297E-06 -.100E-06 -.595E-13 0.941E-13 -.426E-13 0.542E-19 0.813E-19 0.694E-17 -.527E-06 -.445E-07 -.254E-07 -.853E-13 0.853E-13 0.142E-12 -.108E-18 -.108E-18 0.694E-17 0.325E-06 0.292E-06 0.998E-07 -.568E-13 0.924E-13 0.114E-12 -.542E-19 0.813E-19 0.694E-17 0.109E-06 0.104E-06 -.110E-06 0.557E-13 -.364E-13 -.156E-12 0.000E+00 0.678E-19 -.139E-16 -.117E-06 -.115E-06 -.231E-06 0.417E-13 -.560E-13 -.853E-13 0.000E+00 0.136E-19 0.139E-16 0.847E-07 0.116E-06 0.160E-06 0.568E-13 -.284E-13 0.568E-13 0.000E+00 0.678E-19 -.139E-16 -.113E-06 -.101E-06 0.193E-06 0.426E-13 -.568E-13 0.142E-12 0.000E+00 0.136E-19 0.139E-16 -.584E+02 0.119E+03 0.862E+02 0.639E+02 -.128E+03 -.955E+02 -.511E+01 0.870E+01 0.850E+01 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total drift: -0.000000 -0.000001 0.000005 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -228.7796650903 eV energy without entropy= -228.7796650903 energy(sigma->0) = -228.77966509 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- writing wavefunctions volume of typ 1: 13.5 % volume of typ 2: 17.5 % volume of typ 3: 8.8 % total charge # of ion s p d tot ------------------------------------------ 1 2.368 6.547 3.100 12.015 2 2.368 6.547 3.100 12.015 3 2.368 6.547 3.100 12.015 4 2.368 6.547 3.100 12.015 5 1.588 0.636 9.976 12.200 6 1.588 0.636 9.976 12.200 7 1.588 0.636 9.976 12.200 8 1.588 0.636 9.976 12.200 9 1.274 2.834 0.005 4.113 10 1.274 2.839 0.005 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Average memory used (kb): N/A Minor page faults: 9232654 Major page faults: 0 Voluntary context switches: 27495