vasp.4.6.31 08Feb07 complex executed on LinuxIFC date 2010.11.30 18:36:09 serial version -------------------------------------------------------------------------------------------------------- INCAR: POTCAR: PAW_GGA Li_sv 23Jan2001 POTCAR: PAW_GGA N 31May2000 POTCAR: PAW_GGA Li_sv 23Jan2001 VRHFIN =Li: 1s2s2p LEXCH = 91 EATOM = 203.0979 eV, 14.9273 Ry TITEL = PAW_GGA Li_sv 23Jan2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = .000 partial core radius POMASS = 7.010; ZVAL = 3.000 mass and valenz RCORE = 2.050 outmost cutoff radius RWIGS = 2.050; RWIGS = 1.085 wigner-seitz radius (au A) ENMAX = 271.798; ENMIN = 203.849 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 428.394 RMAX = 2.797 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.094 radius for radial grids RDEPT = 1.550 core radius for aug-charge QCUT = -4.470; QGAM = 8.939 optimization parameters Description l E TYP RCUT TYP RCUT 0 .000 23 1.550 0 .000 23 2.050 0 .000 23 1.550 0 .000 23 2.050 1 -.200 23 2.050 1 1.500 23 2.050 2 .000 7 1.550 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_GGA N 31May2000 VRHFIN =N: s2p3 LEXCH = 91 EATOM = 265.0126 eV, 19.4779 Ry TITEL = PAW_GGA N 31May2000 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = .000 partial core radius POMASS = 14.001; ZVAL = 5.000 mass and valenz RCORE = 1.500 outmost cutoff radius RWIGS = 1.400; RWIGS = .741 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 555.011 DEXC = .000 RMAX = 2.247 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.514 core radius for depl-charge QCUT = -5.562; QGAM = 11.124 optimization parameters Description l E TYP RCUT TYP RCUT 0 .000 23 1.200 0 .000 23 1.200 1 .000 23 1.500 1 .700 23 1.500 2 .000 7 1.500 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in 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/VAMP' (HEAR YOUR MASTER'S VOICE ...): | | | | You have a (more or less) 'small supercell' and for smaller cells | | it is recommended to use the reciprocal-space projection scheme! | | The real space optimization is not efficient for small cells and it | | is also less accurate ... | | Therefore set LREAL=.FALSE. in the INCAR file | | | ----------------------------------------------------------------------------- Optimization of the real space projectors (new method) maximal supplied QI-value = 18.33 optimisation between [QCUT,QGAM] = [ 10.08, 25.48] = [ 28.46,181.79] Ry Optimized for a Real-space Cutoff 1.10 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.082 5.438 0.90E-05 0.22E-05 0.15E-07 0 8 10.082 24.328 0.12E-03 0.84E-05 0.77E-07 1 8 10.082 4.148 0.16E-03 0.60E-03 0.48E-06 1 8 10.082 13.052 0.17E-03 0.72E-03 0.57E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 25.38] = [ 28.30,180.45] Ry Optimized for a Real-space Cutoff 1.21 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 10.053 4.485 0.21E-04 0.48E-05 0.37E-07 0 9 10.053 37.800 0.32E-04 0.22E-04 0.21E-06 1 9 10.053 2.485 0.86E-06 0.37E-05 0.57E-07 1 9 10.053 4.253 0.33E-03 0.18E-03 0.13E-05 PAW_GGA Li_sv 23Jan2001 : energy of atom 1 EATOM= -203.0979 kinetic energy error for atom= 0.0051 (will be added to EATOM!!) PAW_GGA N 31May2000 : energy of atom 2 EATOM= -265.0126 kinetic energy error for atom= 0.0734 (will be added to EATOM!!) EXHCAR: internal setup exchange correlation table for LEXCH = 7 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 POSCAR: Untitled (VASP) positions in direct lattice No initial velocities read in -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.000 0.000 0.500- 4 1.94 4 1.94 2 0.333 0.667 0.000- 3 2.11 4 2.11 4 2.11 4 2.11 3 2.11 3 2.11 3 0.667 0.333 0.000- 2 2.11 4 2.11 4 2.11 4 2.11 2 2.11 2 2.11 4 0.000 0.000 0.000- 1 1.94 1 1.94 2 2.11 3 2.11 3 2.11 2 2.11 3 2.11 2 2.11 LATTYP: Found a hexagonal cell. ALAT = 3.6510000000 C/A-ratio = 1.0649137223 Lattice vectors: A1 = ( 3.6510000000, 0.0000000000, 0.0000000000) A2 = ( -1.8255000000, 3.1618587492, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 3.8880000000) Subroutine PRICEL returns: Original cell was already a primitive cell. Analysis of symmetry for initial positions (statically): Routine SETGRP: Setting up the symmetry group for a hexagonal supercell. Subroutine GETGRP returns: Found 24 space group operations (whereof 24 operations were pure point group operations) out of a pool of 24 trial point group operations. The static configuration has the point symmetry D_6h. Analysis of symmetry for dynamics (positions and initial velocities): Subroutine DYNSYM returns: Found 24 space group operations (whereof 24 operations were pure point group operations) out of a pool of 24 trial space group operations (whereof 24 operations were pure point group operations) and found also 1 'primitive' translations The dynamic configuration has the point symmetry D_6h. Analysis of constrained symmetry for selective dynamics: Subroutine DYNSYM returns: Found 24 space group operations (whereof 24 operations were pure point group operations) out of a pool of 24 trial space group operations (whereof 24 operations were pure point group operations) and found also 1 'primitive' translations The constrained configuration has the point symmetry D_6h. KPOINTS: Automatic mesh Automatic generation of k-mesh. Subroutine IBZKPT returns following result: =========================================== Found 15 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.200000 0.000000 0.000000 6.000000 0.400000 0.000000 0.000000 6.000000 0.200000 0.200000 0.000000 6.000000 0.400000 0.200000 0.000000 6.000000 0.000000 0.000000 0.200000 2.000000 0.200000 0.000000 0.200000 12.000000 0.400000 0.000000 0.200000 12.000000 0.200000 0.200000 0.200000 12.000000 0.400000 0.200000 0.200000 12.000000 0.000000 0.000000 0.400000 2.000000 0.200000 0.000000 0.400000 12.000000 0.400000 0.000000 0.400000 12.000000 0.200000 0.200000 0.400000 12.000000 0.400000 0.200000 0.400000 12.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.054780 0.031627 0.000000 6.000000 0.109559 0.063254 0.000000 6.000000 0.054780 0.094881 0.000000 6.000000 0.109559 0.126508 0.000000 6.000000 0.000000 0.000000 0.051440 2.000000 0.054780 0.031627 0.051440 12.000000 0.109559 0.063254 0.051440 12.000000 0.054780 0.094881 0.051440 12.000000 0.109559 0.126508 0.051440 12.000000 0.000000 0.000000 0.102881 2.000000 0.054780 0.031627 0.102881 12.000000 0.109559 0.063254 0.102881 12.000000 0.054780 0.094881 0.102881 12.000000 0.109559 0.126508 0.102881 12.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-Points NKPTS = 15 number of bands NBANDS= 11 number of dos NEDOS = 301 number of ions NIONS = 4 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 54432 max r-space proj IRMAX = 8979 max aug-charges IRDMAX= 4278 dimension x,y,z NGX = 36 NGY = 36 NGZ = 42 dimension x,y,z NGXF= 40 NGYF= 40 NGZF= 42 support grid NGXF= 40 NGYF= 40 NGZF= 42 ions per type = 3 1 NGX,Y,Z is equivalent to a cutoff of 16.39, 16.39, 17.96 a.u. NGXF,Y,Z is equivalent to a cutoff of 18.21, 18.21, 17.96 a.u. I would recommend the setting: dimension x,y,z NGX = 24 NGY = 24 NGZ = 25 SYSTEM = Untitled (VASP) POSCAR = Untitled (VASP) Startparameter for this run: NWRITE = 2 write-flag & timer PREC = high medium, high low ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 1 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW METAGGA= F non-selfconsistent MetaGGA calc. Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 5.95 5.95 6.34*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 555.0 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection LCOMPAT= F compatible to vasp.4.4 LREAL_COMPAT= F compatible to vasp.4.5.1-3 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 = -0.00040 -0.00040 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 100 number of steps for IOM NBLOCK = 1; KBLOCK = 100 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 3 stress and relaxation IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.50 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 =****** mass= -0.305E-27a.u. NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 7.01 14.00 Ionic Valenz ZVAL = 3.00 5.00 Atomic Wigner-Seitz radii RWIGS = -1.00 -1.00 NELECT = 14.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS ISMEAR = 0; SIGMA = 0.10 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation 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 Intra band minimization: WEIMIN = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.23E-06 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.10 timestep for ELM volume/ion in A,a.u. = 11.22 75.72 Fermi-wavevector in a.u.,eV,Ry = 1.110258 16.771538 1.232673 Second variation LSECVAR= F do a second variation Write flags LWAVE = T write WAVECAR LCHARG = T write CHGCAR LVTOT = F write LOCPOT, local potential LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT) Dipole corrections IDIPOL = 0 1-x, 2-y, 3-z LDIPOL = F correct potential -------------------------------------------------------------------------------------------------------- conjugate gradient relaxation of ions using selective dynamics as specified on POSCAR charge density will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation performe sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 4 real space projection scheme for non local part calculate Harris-corrections to forces (improved forces if not selfconsistent ) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Gauss-broadening in eV SIGMA = 0.10 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 44.88 direct lattice vectors reciprocal lattice vectors 3.651000000 0.000000000 0.000000000 0.273897562 0.158134831 0.000000000 -1.825500000 3.161858749 0.000000000 0.000000000 0.316269663 0.000000000 0.000000000 0.000000000 3.888000000 0.000000000 0.000000000 0.257201646 length of vectors 3.651000000 3.651000000 3.888000000 0.316269663 0.316269663 0.257201646 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.008 0.05477951 0.03162697 0.00000000 0.048 0.10955902 0.06325393 0.00000000 0.048 0.05477951 0.09488090 0.00000000 0.048 0.10955902 0.12650787 0.00000000 0.048 0.00000000 0.00000000 0.05144033 0.016 0.05477951 0.03162697 0.05144033 0.096 0.10955902 0.06325393 0.05144033 0.096 0.05477951 0.09488090 0.05144033 0.096 0.10955902 0.12650787 0.05144033 0.096 0.00000000 0.00000000 0.10288066 0.016 0.05477951 0.03162697 0.10288066 0.096 0.10955902 0.06325393 0.10288066 0.096 0.05477951 0.09488090 0.10288066 0.096 0.10955902 0.12650787 0.10288066 0.096 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.008 0.20000000 0.00000000 0.00000000 0.048 0.40000000 0.00000000 0.00000000 0.048 0.20000000 0.20000000 0.00000000 0.048 0.40000000 0.20000000 0.00000000 0.048 0.00000000 0.00000000 0.20000000 0.016 0.20000000 0.00000000 0.20000000 0.096 0.40000000 0.00000000 0.20000000 0.096 0.20000000 0.20000000 0.20000000 0.096 0.40000000 0.20000000 0.20000000 0.096 0.00000000 0.00000000 0.40000000 0.016 0.20000000 0.00000000 0.40000000 0.096 0.40000000 0.00000000 0.40000000 0.096 0.20000000 0.20000000 0.40000000 0.096 0.40000000 0.20000000 0.40000000 0.096 position of ions in fractional coordinates (direct lattice) 0.00000000 0.00000000 0.50000000 0.33333333 0.66666667 0.00000000 0.66666667 0.33333333 0.00000000 0.00000000 0.00000000 0.00000000 position of ions in cartesian coordinates (Angst): 0.00000000 0.00000000 1.94400000 0.00000000 2.10790583 0.00000000 1.82550000 1.05395292 0.00000000 0.00000000 0.00000000 0.00000000 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.00000.00000.0000 plane waves: 799 k-point 2 : 0.20000.00000.0000 plane waves: 808 k-point 3 : 0.40000.00000.0000 plane waves: 820 k-point 4 : 0.20000.20000.0000 plane waves: 816 k-point 5 : 0.40000.20000.0000 plane waves: 832 k-point 6 : 0.00000.00000.2000 plane waves: 811 k-point 7 : 0.20000.00000.2000 plane waves: 813 k-point 8 : 0.40000.00000.2000 plane waves: 811 k-point 9 : 0.20000.20000.2000 plane waves: 818 k-point 10 : 0.40000.20000.2000 plane waves: 825 k-point 11 : 0.00000.00000.4000 plane waves: 798 k-point 12 : 0.20000.00000.4000 plane waves: 806 k-point 13 : 0.40000.00000.4000 plane waves: 814 k-point 14 : 0.20000.20000.4000 plane waves: 816 k-point 15 : 0.40000.20000.4000 plane waves: 821 maximum number of plane-waves: 832 maximal index in each direction: IXMAX= 5 IYMAX= 5 IZMAX= 6 IXMIN= -6 IYMIN= -6 IZMIN= -6 NGX is ok and might be reduce to 24 NGY is ok and might be reduce to 24 NGZ is ok and might be reduce to 26 For storing wavefunctions 2.15 MBYTES are necessary For predicting wavefunctions 0.92 MBYTES are necessary Broyden mixing: mesh for mixing (old mesh) NGX = 11 NGY = 11 NGZ = 13 (NGX = 40 NGY = 40 NGZ = 42) gives a total of 1573 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 14.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 8635 Maximum index for augmentation-charges 3967 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.499 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 FEWALD: VPU time 0.00: CPU time 0.00 ----------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: VPU time 0.10: CPU time 0.10 SETDIJ: VPU time 0.02: CPU time 0.01 EDDAV : VPU time 5.31: CPU time 5.31 DOS : VPU time 0.00: CPU time 0.00 ------------------------------------------ LOOP: VPU time 5.43: CPU time 5.43 eigenvalue-minimisations : 330 total energy-change (2. order) : 0.6417161E+02 (-0.7385601E+03) number of electron 14.0000000 magnetization augmentation part 14.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 35.67025997 Ewald energy TEWEN = -415.66973263 -1/2 Hartree DENC = -169.03877593 -V(xc)+E(xc) XCENC = 53.03593714 PAW double counting = 283.13993436 -356.00879020 entropy T*S EENTRO = -0.00492590 eigenvalues EBANDS = -241.16988776 atomic energy EATOM = 874.21759459 --------------------------------------------------- free energy TOTEN = 64.17161363 eV energy without entropy = 64.17653954 energy(sigma->0) = 64.17407658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- EDDAV : VPU time 5.68: CPU time 5.68 DOS : VPU time 0.00: CPU time 0.00 ------------------------------------------ LOOP: VPU time 5.68: CPU time 5.68 eigenvalue-minimisations : 361 total energy-change (2. order) :-0.7595454E+02 (-0.6917376E+02) number of electron 14.0000000 magnetization augmentation part 14.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 35.67025997 Ewald energy TEWEN = -415.66973263 -1/2 Hartree DENC = -169.03877593 -V(xc)+E(xc) XCENC = 53.03593714 PAW double counting = 283.13993436 -356.00879020 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -317.12935498 atomic energy EATOM = 874.21759459 --------------------------------------------------- free energy TOTEN = -11.78292768 eV energy without entropy = -11.78292768 energy(sigma->0) = -11.78292768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- EDDAV : VPU time 6.14: CPU time 6.14 DOS : VPU time 0.00: CPU time 0.00 ------------------------------------------ LOOP: VPU time 6.14: CPU time 6.14 eigenvalue-minimisations : 402 total energy-change (2. order) :-0.7783831E+01 (-0.7725892E+01) number of electron 14.0000000 magnetization augmentation part 14.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 35.67025997 Ewald energy TEWEN = -415.66973263 -1/2 Hartree DENC = -169.03877593 -V(xc)+E(xc) XCENC = 53.03593714 PAW double counting = 283.13993436 -356.00879020 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -324.91318637 atomic energy EATOM = 874.21759459 --------------------------------------------------- free energy TOTEN = -19.56675908 eV energy without entropy = -19.56675908 energy(sigma->0) = -19.56675908