scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

ultime (?) modifiche ai defaul e alle scritture vcsmd 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@43 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
degironc 2003-01-29 16:28:33 +00:00
parent 39e2beeb78
commit ce1a548eb3
3 changed files with 20 additions and 10 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

1
PW/input.f90
View File

@ -938,7 +938,6 @@ subroutine iosys
end do
wmass = 0.75d0 * wmass / pi / pi
end if
write (6,*) ' default wmass set to ', wmass
end if
!
!

17
PW/summary.f90
View File

@ -161,12 +161,23 @@ subroutine summary
endif
enddo
write (6, '(/5x, "atomic species valence pseudopotential")')
write (6, '(/5x, "atomic species valence mass pseudopotential")')
xp = 1.d0
do nt = 1, ntyp
write (6, '(5x,a6,9x,f10.2,8x,5 (a2,"(",f5.2,")"))') &
atm(nt), zv(nt), psd(nt), xp
if (calc.eq.' ') then
write (6, '(5x,a6,6x,f10.2,2x,f10.5,5x,5 (a2,"(",f5.2,")"))') &
atm(nt), zv(nt), amass(nt), psd(nt), xp
else
write (6, '(5x,a6,6x,f10.2,2x,f10.5,5x,5 (a2,"(",f5.2,")"))') &
atm(nt), zv(nt), amass(nt)/amconv, psd(nt), xp
end if
enddo
if (calc.eq.'cd' .or. calc.eq.'cm' ) &
write (6, '(/5x," cell mass =", f10.5, " UMA ")') cmass/amconv
if (calc.eq.'nd' .or. calc.eq.'nm' ) &
write (6, '(/5x," cell mass =", f10.5, " UMA/(a.u.)^2 ")') cmass/amconv
if (lsda) then
write (6, '(/5x,"Starting magnetic structure ", &
& /5x,"atomic species magnetization")')

12
PW/vcsmd.f90
View File

@ -162,7 +162,7 @@ subroutine vcsmd
end if
end if
if (calc.eq.'nm' .or. calc.eq.'cm') then
epsp = 1.0 ! kbar
epsp = 0.5 ! kbar
conv_ions = eold - etot .lt. epse
do i = 1, 3
do na = 1, nat
@ -209,16 +209,16 @@ subroutine vcsmd
if (istep.eq.1 .and. calc.eq.'mm') &
write(6,'(/5x,"Damped Dynamics Minimization", /5x, &
& "convergence thresholds: EPSE = ", e9.2," EPSF = ",e9.2)') &
& "convergence thresholds: EPSE = ", e8.2," EPSF = ",e8.2)') &
epse, epsf
if (istep.eq.1 .and. calc.eq.'cm') &
write(6,'(/5x,"Parrinello-Rahman Damped Cell-Dynamics Minimization", /5x, &
& "convergence thresholds: EPSE = ", e9.2," EPSF = ",e9.2,&
& " EPSP = ",epsp ') epse, epsf, epsp
& "convergence thresholds: EPSE = ", e8.2," EPSF = ",e8.2,&
& " EPSP = ",e8.2 )') epse, epsf, epsp
if (istep.eq.1 .and. calc.eq.'nm') &
write(6,'(/5x,"Wentzcovitch Damped Cell-Dynamics Minimization", /5x, &
& "convergence thresholds: EPSE = ", e9.2," EPSF = ",e9.2,&
& " EPSP = ",epsp ') epse, epsf, epsp
& "convergence thresholds: EPSE = ", e8.2," EPSF = ",e8.2,&
& " EPSP = ",e8.2 )') epse, epsf, epsp
write (6, '(/5x,"Entering Dynamics; it = ",i5," time = ", &
& f8.5," pico-seconds"/)') istep, tempo