Print thresholds and bfgs errors

QEF · Dec 11, 2020 · e470d2e · e470d2e
1 parent 2fcda6b
commit e470d2e
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Showing 2 changed files with 16 additions and 2 deletions.
diff --git 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
@@ -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 ( ) 
   !