diff --git a/Modules/bfgs_module.f90 b/Modules/bfgs_module.f90 index 14a3264c7..45c1fffad 100644 --- a/Modules/bfgs_module.f90 +++ b/Modules/bfgs_module.f90 @@ -262,6 +262,12 @@ SUBROUTINE bfgs( pos_in, h, energy, grad_in, fcell, fixion, scratch, stdout,& IF ( .NOT. conv_bfgs .AND. ( tr_min_hit > 1 ) ) CALL infomsg( 'bfgs',& 'history already reset at previous step: stopping' ) conv_bfgs = conv_bfgs .OR. ( tr_min_hit > 1 ) + ! + WRITE(stdout, '(5X,"Energy error",T30,"= ",1PE12.1)') energy_error + WRITE(stdout, '(5X,"Gradient error",T30,"= ",1PE12.1)') grad_error + IF( lmovecell ) WRITE(stdout, & + '(5X,"Cell gradient error",T30,"= ",1PE12.1,/)') cell_error + ! IF ( conv_bfgs ) GOTO 1000 ! ! ... some output is written diff --git a/PW/src/summary.f90 b/PW/src/summary.f90 index 6384021ff..10b8a26a3 100644 --- a/PW/src/summary.f90 +++ b/PW/src/summary.f90 @@ -20,7 +20,7 @@ SUBROUTINE summary() USE constants, ONLY : amu_ry, rytoev USE cell_base, ONLY : alat, ibrav, omega, at, bg, celldm, wmass USE ions_base, ONLY : nat, atm, zv, tau, ntyp => nsp, ityp - USE cellmd, ONLY : calc + USE cellmd, ONLY : calc, lmovecell USE ions_base, ONLY : amass USE gvect, ONLY : ecutrho, ngm, ngm_g, gcutm USE gvecs, ONLY : doublegrid, ngms, ngms_g, gcutms @@ -52,6 +52,7 @@ SUBROUTINE summary() USE exx, ONLY : ecutfock USE fcp_variables, ONLY : lfcpopt, lfcpdyn USE fcp, ONLY : fcp_summary + USE relax, ONLY : epse, epsf, epsp ! threshold on pressure ! IMPLICIT NONE ! @@ -94,6 +95,8 @@ SUBROUTINE summary() WRITE( stdout, 103) nbnd, ecutwfc, ecutrho IF ( dft_is_hybrid () ) WRITE( stdout, 104) ecutfock IF ( lscf) WRITE( stdout, 105) tr2, mixing_beta, nmix, mixing_style + IF ( lmd .OR. lbfgs ) WRITE (stdout, 106) epse, epsf + IF ( lmovecell ) WRITE (stdout, 107) epsp ! 100 FORMAT( /,/,5X, & & 'bravais-lattice index = ',I12,/,5X, & @@ -112,9 +115,14 @@ SUBROUTINE summary() 104 FORMAT(5X, & & 'cutoff for Fock operator = ',F12.4,' Ry') 105 FORMAT(5X, & - & 'convergence threshold = ',1PE12.1,/,5X, & + & 'scf convergence threshold = ',1PE12.1,/,5X, & & 'mixing beta = ',0PF12.4,/,5X, & & 'number of iterations used = ',I12,2X,A,' mixing') +106 FORMAT(5X, & + & 'energy convergence thresh.= ',1PE12.1,/,5X, & + & 'force convergence thresh. = ',1PE12.1) +107 FORMAT(5X, & + & 'press convergence thresh. = ',1PE12.1) ! call write_dft_name ( ) !