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quantum-espresso
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Minor output changes - this should be the final format of the next version 

so please complain now or stay silent forever (and update your scripts).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3456 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2006-10-16 14:07:46 +00:00
parent 048b0c5a3d
commit 8f7963f462
1 changed files with 30 additions and 29 deletions
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59
PW/electrons.f90
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@ -680,11 +680,11 @@ SUBROUTINE electrons()
!
IF ( tefield ) WRITE( stdout, 9061 ) etotefield
IF ( lda_plus_u ) WRITE( stdout, 9065 ) eth
IF ( ABS (descf) > eps8 ) WRITE( stdout, 9069 ) descf
!
! With Fermi-Dirac population factor, etot is the electronic
! free energy F = E - TS , demet is the -TS contribution
!
WRITE( stdout, 9069 ) descf
IF ( degauss /= 0.0 ) WRITE( stdout, 9070 ) demet
!
ELSE IF ( conv_elec .AND. lmd ) THEN
@ -766,7 +766,7 @@ SUBROUTINE electrons()
!
9000 FORMAT(/' total cpu time spent up to now is ',F9.2,' secs' )
9001 FORMAT(/' Self-consistent Calculation' )
9010 FORMAT(/' iteration #',I3,' ecut=',F9.2,' ryd',5X,'beta=',F4.2 )
9010 FORMAT(/' iteration #',I3,' ecut=',F9.2,' Ry',5X,'beta=',F4.2 )
9015 FORMAT(/' ------ SPIN UP ------------'/ )
9016 FORMAT(/' ------ SPIN DOWN ----------'/ )
9017 FORMAT(/' total magnetization =', F9.2,' Bohr mag/cell', &
@ -781,33 +781,34 @@ SUBROUTINE electrons()
9041 FORMAT(/' the spin up/dw Fermi energies are ',2F10.4,' ev' )
9040 FORMAT(/' the Fermi energy is ',F10.4,' ev' )
9050 FORMAT(/' WARNING: integrated charge=',F15.8,', expected=',F15.8 )
9060 FORMAT(/' one-electron contribution =',F15.8,' ryd' &
/' hartree contribution =',F15.8,' ryd' &
/' xc contribution =',F15.8,' ryd' &
/' ewald contribution =',F15.8,' ryd' )
9061 FORMAT( ' electric field correction =',F15.8,' ryd' )
9062 FORMAT( ' Fock energy 1 =',F15.8,' ryd' )
9063 FORMAT( ' Fock energy 2 =',F15.8,' ryd' )
9064 FORMAT( ' Half Fock energy 2 =',F15.8,' ryd' )
9066 FORMAT( ' dexx =',F15.8,' ryd' )
9065 FORMAT( ' Hubbard energy =',F15.8,' ryd' )
9069 FORMAT( ' scf correction =',F15.8,' ryd' )
9070 FORMAT( ' "-TS" contribution =',F15.8,' ryd' )
9071 FORMAT( ' Magnetic field =',3F12.7,' ryd' )
9072 FORMAT( ' Magnetic field =',F12.7, ' ryd' )
9073 FORMAT( ' lambda =',F11.2,' ryd' )
9080 FORMAT(/' total KS-energy =',0PF15.8,' ryd' &
/' total HWF-energy =',0PF15.8,' ryd' &
/' estimated scf accuracy <',0PF15.8,' ryd' )
9081 FORMAT(/'! total KS-energy =',0PF15.8,' ryd' &
/' total HWF-energy =',0PF15.8,' ryd' &
/' estimated scf accuracy <',0PF15.8,' ryd' )
9082 FORMAT(/' total KS-energy =',0PF15.8,' ryd' &
/' total HWF-energy =',0PF15.8,' ryd' &
/' estimated scf accuracy <',1PE15.1,' ryd' )
9083 FORMAT(/'! total KS-energy =',0PF15.8,' ryd' &
/' total HWF-energy =',0PF15.8,' ryd' &
/' estimated scf accuracy <',1PE15.1,' ryd' )
9060 FORMAT(/' The total energy is the sum of the following terms:',/,&
/' one-electron contribution =',F15.8,' Ry' &
/' hartree contribution =',F15.8,' Ry' &
/' xc contribution =',F15.8,' Ry' &
/' ewald contribution =',F15.8,' Ry' )
9061 FORMAT( ' electric field correction =',F15.8,' Ry' )
9062 FORMAT( ' Fock energy 1 =',F15.8,' Ry' )
9063 FORMAT( ' Fock energy 2 =',F15.8,' Ry' )
9064 FORMAT( ' Half Fock energy 2 =',F15.8,' Ry' )
9066 FORMAT( ' dexx =',F15.8,' Ry' )
9065 FORMAT( ' Hubbard energy =',F15.8,' Ry' )
9069 FORMAT( ' scf correction =',F15.8,' Ry' )
9070 FORMAT( ' smearing contrib. (-TS) =',F15.8,' Ry' )
9071 FORMAT( ' Magnetic field =',3F12.7,' Ry' )
9072 FORMAT( ' Magnetic field =',F12.7, ' Ry' )
9073 FORMAT( ' lambda =',F11.2,' Ry' )
9080 FORMAT(/' total energy =',0PF15.8,' Ry' &
/' Harris-Foulkes estimate =',0PF15.8,' Ry' &
/' estimated scf accuracy <',0PF15.8,' Ry' )
9081 FORMAT(/'! total energy =',0PF15.8,' Ry' &
/' Harris-Foulkes estimate =',0PF15.8,' Ry' &
/' estimated scf accuracy <',0PF15.8,' Ry' )
9082 FORMAT(/' total energy =',0PF15.8,' Ry' &
/' Harris-Foulkes estimate =',0PF15.8,' Ry' &
/' estimated scf accuracy <',1PE15.1,' Ry' )
9083 FORMAT(/'! total energy =',0PF15.8,' Ry' &
/' Harris-Foulkes estimate =',0PF15.8,' Ry' &
/' estimated scf accuracy <',1PE15.1,' Ry' )
9101 FORMAT(/' End of self-consistent calculation' )
9110 FORMAT(/' convergence has been achieved' )
9120 FORMAT(/' convergence NOT achieved, stopping' )