! ! Copyright (C) 2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine cg_summary !----------------------------------------------------------------------- ! !%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% !%%%%%%%%%% summarize input data %%%%%%%%%%%%%%%%%%% !%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% ! USE ions_base, ONLY : nat, atm, ityp, tau, zv, ntyp => nsp USE io_global, ONLY : stdout use pwcom USE uspp_param, ONLY: psd use cgcom ! implicit none integer :: nu, mu, i,l, na, nt ! WRITE( stdout,'(/5x,a75)') title WRITE( stdout,9010) crystal,alat,omega,nat,ecutwfc,gcutm,tr2_ph ! WRITE( stdout,9020) (i,celldm(i),i=1,6) WRITE( stdout,9030) ngm,nr1,nr2,nr3,nks WRITE( stdout,9040) WRITE( stdout,9050) (na,atm(ityp(na)),amass(ityp(na))/amconv, & & (tau(i,na),i=1,3),na=1,nat) do nt = 1,ntyp WRITE( stdout,9060) nlc(nt), nnl(nt) WRITE( stdout,9070) nt,psd(nt),zp(nt),lmax(nt),lloc(nt) WRITE( stdout,9080) WRITE( stdout,'(/5x,"core")') WRITE( stdout,9090) (alpc(i,nt),i=1,2) WRITE( stdout,9100) (cc(i,nt),i=1,2) do l = 0,lmax(nt) WRITE( stdout,'(/5x,"l = ",i2)') l WRITE( stdout,9090) (alps(i,l,nt),i=1,3) WRITE( stdout,9100) (aps(i,l,nt),i=1,3) WRITE( stdout,9110) (aps(i,l,nt),i=4,6) end do end do WRITE( stdout,9115) do nt = 1,ntyp WRITE( stdout,9116) atm(nt),zv(nt),psd(nt) end do WRITE( stdout, & &'(//5x,"atomic displacements are normalized to unity"/)') if (nmodes.lt.3*nat) then WRITE( stdout, & & '(5x,"phonon polarizations are as follows:"/)') do nu = 1,nmodes WRITE( stdout,'(" mode # ",i3)') nu WRITE( stdout,'(3(" (",f6.3,2f7.3,") "))') & & ( u(mu,nu), mu = 1,3*nat) end do end if ! return ! 9010 format (//5x,'crystal is ',a20 & & //5x,'lattice parameter = ',f12.4 & & /5x,'unit-cell volume = ',f12.4 & & /5x,'number of atoms /cell = ',i12 & & /5x,'kinetic-energy cutoff = ',f12.4 & & /5x,'g-space cutoff (gcutm)= ',f12.4 & & /5x,'convergence threshold = ',1pe12.1/) ! 9020 format(/ 2 ( 3x,3(2x,'celldm(',i1,')=',f11.7) / )) 9030 format (5x,'ngm =',i6,' nr1 =',i5,' nr2 =',i5,' nr3 =',i5, & & ' nks =',i5) 9040 format (/5x,'site no atom mass',27x,'tau') 9050 format (7x,i2,9x,a2,3x,f8.4,9x,3f11.7) 9060 format (/15x,'atomic pseudopotential parameters', & & ': nlc =',i4,' nnl =',i4/) 9070 format (/5x,'atom',i2,' is ',a2,' zval =',f5.1,' lmax=',i2, & & ' lloc=',i2) 9080 format (/14x,'i=',7x,'1',10x,'2',10x,'3') 9090 format (5x,'alpha =',4x,3g11.5) 9100 format (5x,'a(i) =',4x,3g11.5) 9110 format (5x,'a(i+3)=',4x,3g11.5) 9115 format (/5x,'atomic species valence pseudopotential') 9116 format (5x,a6,9x,f10.2,8x,5 (a2,'(',f5.2,')')) ! end subroutine cg_summary