mirror of https://gitlab.com/QEF/q-e.git
357 lines
14 KiB
Fortran
357 lines
14 KiB
Fortran
!
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! Copyright (C) 2001 PWSCF group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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#include "f_defs.h"
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!
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!-----------------------------------------------------------------------
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subroutine summary
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!-----------------------------------------------------------------------
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!
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! This routine writes on output all the information obtained from
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! the input file and from the setup routine, before starting the
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! self-consistent calculation.
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!
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! if iverbosity = 0 only a partial summary is done.
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!
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USE io_global, ONLY : stdout
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USE kinds, ONLY : DP
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USE constants, ONLY : amconv
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USE atom
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USE cell_base
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USE ions_base, ONLY : nat, atm, zv, tau, ntyp => nsp, ityp
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USE char, ONLY : title, sname
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USE cellmd, ONLY : calc, cmass
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USE dynam, ONLY : amass
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USE gvect
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USE gsmooth
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USE lsda_mod, ONLY : lsda, starting_magnetization
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USE klist
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USE ktetra
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USE pseud, ONLY : zp, alps, alpc, cc, aps, nlc, nnl, lmax, lloc, &
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a_nlcc, b_nlcc, alpha_nlcc
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USE symme, ONLY : nsym, invsym, s, ftau
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USE control_flags
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USE uspp_param, ONLY : nqf, rinner, nqlc, nbeta, iver, lll, psd, tvanp
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USE spin_orb, ONLY : lspinorb
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USE funct
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!
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implicit none
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!
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! declaration of the local variables
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!
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integer :: i, ipol, apol, na, isym, ik, ib, nt, l, ngmtot
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! counter on the celldm elements
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! counter on polarizations
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! counter on direct or reciprocal lattice vect
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! counter on atoms
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! counter on symmetries
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! counter on k points
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! counter on beta functions
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! counter on types
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! counter on angular momenta
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! total number of G-vectors (parallel executio
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real(kind=DP) :: sr (3, 3), ft1, ft2, ft3
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! symmetry matrix in real axes
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! fractionary translation
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real(kind=DP), allocatable :: xau (:,:)
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! atomic coordinate referred to the crystal axes
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real(kind=DP) :: xkg (3)
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! coordinates of the k point in crystal axes
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character :: mixing_style * 9
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character :: ps * 5
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! name of pseudo type
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real(kind=DP) :: xp
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! fraction contributing to a given atom type (obsolescent)
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!
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! we start with a general description of the run
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!
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if (imix.eq.-1) mixing_style = 'potential'
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if (imix.eq. 0) mixing_style = 'plain'
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if (imix.eq. 1) mixing_style = 'TF'
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if (imix.eq. 2) mixing_style = 'local-TF'
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if (title.ne.' ') then
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WRITE( stdout,"(/,5x,'Title: ',/,5x,a75)") title
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end if
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WRITE( stdout, 100) ibrav, alat, omega, nat, ntyp, &
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ecutwfc, dual * ecutwfc, tr2, mixing_beta, nmix, &
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mixing_style
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100 format (/,/,5x, &
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& 'bravais-lattice index = ',i12,/,5x, &
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& 'lattice parameter (a_0) = ',f12.4,' a.u.',/,5x, &
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& 'unit-cell volume = ',f12.4,' (a.u.)^3',/,5x, &
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& 'number of atoms/cell = ',i12,/,5x, &
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& 'number of atomic types = ',i12,/,5x, &
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& 'kinetic-energy cutoff = ',f12.4,' Ry',/,5x, &
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& 'charge density cutoff = ',f12.4,' Ry',/,5x, &
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& 'convergence threshold = ',1pe12.1,/,5x, &
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& 'beta = ',0pf12.4,/,5x, &
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& 'number of iterations used = ',i12,2x,a,' mixing')
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WRITE( stdout, '(5x,"Exchange-correlation = ",a, &
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& " (",4i1,")")') trim(dft) , iexch, icorr, igcx, igcc
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if (lmd.or.lbfgs.or.loldbfgs.or.lneb.or.lsmd) &
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WRITE( stdout, '(5x," nstep = ",i4,/)') nstep
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if (lspinorb) write(stdout, &
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'(5x,"Noncollinear calculation with spin-orbit",/)')
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if (qcutz.gt.0.d0) then
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WRITE( stdout, 110) ecfixed, qcutz, q2sigma
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110 format (5x,'A smooth kinetic-energy cutoff is imposed at ', &
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& f12.4,' Ry',/5x,'height of the smooth ', &
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& 'step-function =',f21.4,' Ry',/5x, &
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& 'width of the smooth step-function =',f21.4, &
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& ' Ry',/)
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endif
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!
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! and here more detailed information. Description of the unit cell
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!
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WRITE( stdout, '(2(3x,3(2x,"celldm(",i1,")=",f11.6),/))') &
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(i, celldm(i), i=1,6)
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WRITE( stdout, '(5x, &
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& "crystal axes: (cart. coord. in units of a_0)",/, &
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& 3(15x,"a(",i1,") = (",3f10.6," ) ",/ ) )') (apol, &
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(at (ipol, apol) , ipol = 1, 3) , apol = 1, 3)
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WRITE( stdout, '(5x, &
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& "reciprocal axes: (cart. coord. in units 2 pi/a_0)",/, &
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& 3(15x,"b(",i1,") = (",3f10.6," ) ",/ ) )') (apol,&
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& (bg (ipol, apol) , ipol = 1, 3) , apol = 1, 3)
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do nt = 1, ntyp
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if (tvanp (nt) ) then
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ps = '(US)'
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WRITE( stdout, '(/5x,"PSEUDO",i2," is ",a2, &
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& 1x,a5," zval =",f5.1," lmax=",i2, &
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& " lloc=",i2)') nt, psd (nt) , ps, zp (nt) , lmax (nt) &
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&, lloc (nt)
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WRITE( stdout, '(5x,"Version ", 3i3, " of US pseudo code")') &
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(iver (i, nt) , i = 1, 3)
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WRITE( stdout, '(5x,"Using log mesh of ", i5, " points")') mesh (nt)
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WRITE( stdout, '(5x,"The pseudopotential has ",i2, &
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& " beta functions with: ")') nbeta (nt)
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do ib = 1, nbeta (nt)
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WRITE( stdout, '(15x," l(",i1,") = ",i3)') ib, lll (ib, nt)
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enddo
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WRITE( stdout, '(5x,"Q(r) pseudized with ", &
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& i2," coefficients, rinner = ",3f8.3,/ &
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& 52x,3f8.3,/ &
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& 52x,3f8.3)') nqf(nt), (rinner(i,nt), i=1,nqlc(nt) )
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else
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if (nlc (nt) .eq.1.and.nnl (nt) .eq.1) then
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ps = '(vbc)'
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elseif (nlc (nt) .eq.2.and.nnl (nt) .eq.3) then
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ps = '(bhs)'
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elseif (nlc (nt) .eq.1.and.nnl (nt) .eq.3) then
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ps = '(our)'
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else
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ps = ' '
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endif
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WRITE( stdout, '(/5x,"PSEUDO",i2," is ",a2, 1x,a5," zval =",f5.1,&
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& " lmax=",i2," lloc=",i2)') &
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nt, psd(nt), ps, zp(nt), lmax(nt), lloc(nt)
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if (numeric (nt) ) then
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WRITE( stdout, '(5x,"(in numerical form: ",i5,&
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&" grid points",", xmin = ",f5.2,", dx = ",f6.4,")")')&
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& mesh (nt) , xmin (nt) , dx (nt)
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else
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WRITE( stdout, '(/14x,"i=",7x,"1",13x,"2",10x,"3")')
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WRITE( stdout, '(/5x,"core")')
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WRITE( stdout, '(5x,"alpha =",4x,3g13.5)') (alpc (i, nt) , i = 1, 2)
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WRITE( stdout, '(5x,"a(i) =",4x,3g13.5)') (cc (i, nt) , i = 1, 2)
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do l = 0, lmax (nt)
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WRITE( stdout, '(/5x,"l = ",i2)') l
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WRITE( stdout, '(5x,"alpha =",4x,3g13.5)') (alps (i, l, nt) , &
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i = 1, 3)
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WRITE( stdout, '(5x,"a(i) =",4x,3g13.5)') (aps (i, l, nt) , i = 1,3)
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WRITE( stdout, '(5x,"a(i+3)=",4x,3g13.5)') (aps (i, l, nt) , i= 4, 6)
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enddo
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if ( nlcc(nt) ) WRITE( stdout, 200) a_nlcc(nt), b_nlcc(nt), alpha_nlcc(nt)
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200 format(/5x,'nonlinear core correction: ', &
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& 'rho(r) = ( a + b r^2) exp(-alpha r^2)', &
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& /,5x,'a =',4x,g11.5, &
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& /,5x,'b =',4x,g11.5, &
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& /,5x,'alpha=',4x,g11.5)
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endif
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endif
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enddo
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WRITE( stdout, '(/5x, "atomic species valence mass pseudopotential")')
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xp = 1.d0
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do nt = 1, ntyp
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if (calc.eq.' ') then
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WRITE( stdout, '(5x,a6,6x,f10.2,2x,f10.5,5x,5 (a2,"(",f5.2,")"))') &
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atm(nt), zv(nt), amass(nt), psd(nt), xp
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else
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WRITE( stdout, '(5x,a6,6x,f10.2,2x,f10.5,5x,5 (a2,"(",f5.2,")"))') &
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atm(nt), zv(nt), amass(nt)/amconv, psd(nt), xp
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end if
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enddo
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if (calc.eq.'cd' .or. calc.eq.'cm' ) &
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WRITE( stdout, '(/5x," cell mass =", f10.5, " AMU ")') cmass/amconv
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if (calc.eq.'nd' .or. calc.eq.'nm' ) &
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WRITE( stdout, '(/5x," cell mass =", f10.5, " AMU/(a.u.)^2 ")') cmass/amconv
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if (lsda) then
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WRITE( stdout, '(/5x,"Starting magnetic structure ", &
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& /5x,"atomic species magnetization")')
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do nt = 1, ntyp
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WRITE( stdout, '(5x,a6,9x,f6.3)') atm(nt), starting_magnetization(nt)
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enddo
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endif
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!
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! description of symmetries
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!
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if (nsym.le.1) then
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WRITE( stdout, '(/5x,"No symmetry!")')
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else
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if (invsym) then
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WRITE( stdout, '(/5x,i2," Sym.Ops. (with inversion)",/)') nsym
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else
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WRITE( stdout, '(/5x,i2," Sym.Ops. (no inversion)",/)') nsym
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endif
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endif
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if (iverbosity.eq.1) then
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WRITE( stdout, '(36x,"s",24x,"frac. trans.")')
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do isym = 1, nsym
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WRITE( stdout, '(/6x,"isym = ",i2,5x,a45/)') isym, sname(isym)
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call s_axis_to_cart (s(1,1,isym), sr, at, bg)
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if (ftau(1,isym).ne.0.or.ftau(2,isym).ne.0.or.ftau(3,isym).ne.0) then
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ft1 = at(1,1)*ftau(1,isym)/nr1 + at(1,2)*ftau(2,isym)/nr2 + &
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at(1,3)*ftau(3,isym)/nr3
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ft2 = at(2,1)*ftau(1,isym)/nr1 + at(2,2)*ftau(2,isym)/nr2 + &
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at(2,3)*ftau(3,isym)/nr3
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ft3 = at(3,1)*ftau(1,isym)/nr1 + at(3,2)*ftau(2,isym)/nr2 + &
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at(3,3)*ftau(3,isym)/nr3
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WRITE( stdout, '(1x,"cryst.",3x,"s(",i2,") = (",3(i6,5x), &
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& " ) f =( ",f10.7," )")') &
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isym, (s(1,ipol,isym),ipol=1,3), dble(ftau(1,isym))/dble(nr1)
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WRITE( stdout, '(17x," (",3(i6,5x), " ) ( ",f10.7," )")') &
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(s(2,ipol,isym),ipol=1,3), dble(ftau(2,isym))/dble(nr2)
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WRITE( stdout, '(17x," (",3(i6,5x), " ) ( ",f10.7," )"/)') &
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(s(3,ipol,isym),ipol=1,3), dble(ftau(3,isym))/dble(nr3)
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WRITE( stdout, '(1x,"cart. ",3x,"s(",i2,") = (",3f11.7, &
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& " ) f =( ",f10.7," )")') &
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isym, (sr(1,ipol),ipol=1,3), ft1
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WRITE( stdout, '(17x," (",3f11.7, " ) ( ",f10.7," )")') &
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(sr(2,ipol),ipol=1,3), ft2
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WRITE( stdout, '(17x," (",3f11.7, " ) ( ",f10.7," )"/)') &
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(sr(3,ipol),ipol=1,3), ft3
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else
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WRITE( stdout, '(1x,"cryst.",3x,"s(",i2,") = (",3(i6,5x), " )")') &
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isym, (s (1, ipol, isym) , ipol = 1,3)
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WRITE( stdout, '(17x," (",3(i6,5x)," )")') (s(2,ipol,isym), ipol=1,3)
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WRITE( stdout, '(17x," (",3(i6,5x)," )"/)') (s(3,ipol,isym), ipol=1,3)
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WRITE( stdout, '(1x,"cart. ",3x,"s(",i2,") = (",3f11.7," )")') &
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isym, (sr (1, ipol) , ipol = 1, 3)
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WRITE( stdout, '(17x," (",3f11.7," )")') (sr (2, ipol) , ipol = 1, 3)
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WRITE( stdout, '(17x," (",3f11.7," )"/)') (sr (3, ipol) , ipol = 1, 3)
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endif
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enddo
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endif
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!
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! description of the atoms inside the unit cell
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!
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WRITE( stdout, '(/,3x,"Cartesian axes")')
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WRITE( stdout, '(/,5x,"site n. atom positions (a_0 units)")')
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WRITE( stdout, '(7x,i3,8x,a6," tau(",i3,") = (",3f12.7," )")') &
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(na, atm(ityp(na)), na, (tau(ipol,na), ipol=1,3), na=1,nat)
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!
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! output of starting magnetization
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!
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if (iverbosity.eq.1) then
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!
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! allocate work space
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!
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allocate (xau(3,nat))
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!
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! Compute the coordinates of each atom in the basis of the direct la
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! vectors
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!
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do na = 1, nat
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do ipol = 1, 3
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xau(ipol,na) = bg(1,ipol)*tau(1,na) + bg(2,ipol)*tau(2,na) + &
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bg(3,ipol)*tau(3,na)
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enddo
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enddo
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!
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! description of the atoms inside the unit cell
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! (in crystallographic coordinates)
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!
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WRITE( stdout, '(/,3x,"Crystallographic axes")')
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WRITE( stdout, '(/,5x,"site n. atom ", &
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& " positions (cryst. coord.)")')
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WRITE( stdout, '(7x,i2,8x,a6," tau(",i3,") = (",3f11.7," )")') &
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(na, atm(ityp(na)), na, (xau(ipol,na), ipol=1,3), na=1,nat)
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!
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! deallocate work space
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!
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deallocate(xau)
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endif
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if (lgauss) then
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WRITE( stdout, '(/5x,"number of k points=",i5, &
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& " gaussian broad. (ryd)=",f8.4,5x, &
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& "ngauss = ",i3)') nkstot, degauss, ngauss
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else if (ltetra) then
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WRITE( stdout,'(/5x,"number of k points=",i5, &
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& " (tetrahedron method)")') nkstot
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else
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WRITE( stdout, '(/5x,"number of k points=",i5)') nkstot
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endif
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WRITE( stdout, '(23x,"cart. coord. in units 2pi/a_0")')
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do ik = 1, nkstot
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WRITE( stdout, '(8x,"k(",i5,") = (",3f12.7,"), wk =",f12.7)') ik, &
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(xk (ipol, ik) , ipol = 1, 3) , wk (ik)
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enddo
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if (iverbosity.eq.1) then
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WRITE( stdout, '(/23x,"cryst. coord.")')
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do ik = 1, nkstot
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do ipol = 1, 3
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xkg(ipol) = at(1,ipol)*xk(1,ik) + at(2,ipol)*xk(2,ik) + &
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at(3,ipol)*xk(3,ik)
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! xkg are the component in the crystal RL basis
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enddo
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WRITE( stdout, '(8x,"k(",i5,") = (",3f12.7,"), wk =",f12.7)') &
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ik, (xkg (ipol) , ipol = 1, 3) , wk (ik)
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enddo
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endif
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ngmtot = ngm
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#ifdef __PARA
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call ireduce (1, ngmtot)
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#endif
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WRITE( stdout, '(/5x,"G cutoff =",f10.4," (", &
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& i7," G-vectors)"," FFT grid: (",i3, &
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& ",",i3,",",i3,")")') gcutm, ngmtot, nr1, nr2, nr3
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if (doublegrid) then
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ngmtot = ngms
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#ifdef __PARA
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call ireduce (1, ngmtot)
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#endif
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WRITE( stdout, '(5x,"G cutoff =",f10.4," (", &
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& i7," G-vectors)"," smooth grid: (",i3, &
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& ",",i3,",",i3,")")') gcutms, ngmtot, nr1s, nr2s, nr3s
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endif
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if (isolve.eq.2) then
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WRITE( stdout, * )
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WRITE( stdout, '(5x,"reduced basis size: ",1i5)') diis_ndim
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endif
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#ifdef FLUSH
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call flush (6)
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#endif
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return
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end subroutine summary
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