diff --git a/PH/sym_and_write_zue.f90 b/PH/sym_and_write_zue.f90 index 8a795e4f2..cf0268a9e 100644 --- a/PH/sym_and_write_zue.f90 +++ b/PH/sym_and_write_zue.f90 @@ -15,7 +15,7 @@ subroutine sym_and_write_zue #include "f_defs.h" ! USE kinds, ONLY : DP - USE ions_base, ONLY : nat, zv, ityp + USE ions_base, ONLY : nat, zv, atm, ityp USE io_global, ONLY : stdout USE cell_base, ONLY : at, bg USE symme, ONLY : s, nsym, irt @@ -101,14 +101,16 @@ subroutine sym_and_write_zue ! ! write Z_{s,alpha}{beta} on standard output ! - WRITE( stdout, '(/,10x,"Effective charges U-E in cartesian axis ",/)' & - &) + WRITE( stdout, '(/,10x,"Effective charges (d P / du) in cartesian axis ",/)') ! WRITE( stdout, '(10x, " Z_{s,alpha}{beta} ",/)') do na = 1, nat - WRITE( stdout, '(10x," atom ",i6)') na - WRITE( stdout, '(10x,"(",3f15.5," )")') ( (zstarue (ipol, na, jpol) & - , jpol = 1, 3) , ipol = 1, 3) - + WRITE( stdout, '(10x," atom ",i6,a6)') na, atm(ityp(na)) + WRITE( stdout, '(6x,"Px (",3f15.5," )")') (zstarue (ipol, na, 1) & + , ipol = 1, 3) + WRITE( stdout, '(6x,"Py (",3f15.5," )")') (zstarue (ipol, na, 2) & + , ipol = 1, 3) + WRITE( stdout, '(6x,"Pz (",3f15.5," )")') (zstarue (ipol, na, 3) & + , ipol = 1, 3) enddo return end subroutine sym_and_write_zue diff --git a/PH/write_epsilon_and_zeu.f90 b/PH/write_epsilon_and_zeu.f90 index 6ca2453e9..2afc2a8b2 100644 --- a/PH/write_epsilon_and_zeu.f90 +++ b/PH/write_epsilon_and_zeu.f90 @@ -10,6 +10,7 @@ subroutine write_epsilon_and_zeu (zstareu, epsilon, nat, iudyn) !----------------------------------------------------------------------- USE io_global, ONLY : stdout USE kinds, only : DP + USE ions_base, only : ityp, atm implicit none ! input variables integer :: iudyn, nat @@ -40,12 +41,17 @@ subroutine write_epsilon_and_zeu (zstareu, epsilon, nat, iudyn) WRITE( stdout, '(10x,"(",3f15.5," )")') & ((epsilon(icar,jcar), jcar=1,3), icar=1,3) - WRITE( stdout, '(/,10x,"Effective charges E-U in cartesian axis ",/)') + + WRITE( stdout, '(/,10x,"Effective charges (d Force / dE) in cartesian axis",/)') ! WRITE( stdout, '(10x, " Z_{alpha}{s,beta} ",/)') do na = 1, nat - WRITE( stdout, '(10x," atom ",i5)') na - WRITE( stdout, '(10x,"(",3f15.5," )")') & - ((zstareu(icar,jcar,na), jcar=1,3), icar=1,3) + WRITE( stdout, '(10x," atom ",i6,a6)') na, atm(ityp(na)) + WRITE( stdout, '(6x,"Ex (",3f15.5," )")') & + (zstareu(1,jcar,na), jcar=1,3) + WRITE( stdout, '(6x,"Ey (",3f15.5," )")') & + (zstareu(2,jcar,na), jcar=1,3) + WRITE( stdout, '(6x,"Ez (",3f15.5," )")') & + (zstareu(3,jcar,na), jcar=1,3) enddo return end subroutine write_epsilon_and_zeu diff --git a/PH/zstar_eu.f90 b/PH/zstar_eu.f90 index 13667721d..52ef0e02f 100644 --- a/PH/zstar_eu.f90 +++ b/PH/zstar_eu.f90 @@ -16,7 +16,7 @@ subroutine zstar_eu ! USE kinds, ONLY : DP USE cell_base, ONLY : at, bg - USE ions_base, ONLY : nat, zv, ityp + USE ions_base, ONLY : nat, zv, ityp, atm USE io_global, ONLY : stdout USE io_files, ONLY : iunigk USE klist, ONLY : wk, xk @@ -135,11 +135,15 @@ subroutine zstar_eu enddo enddo - WRITE( stdout, '(/,10x,"Effective charges E-U in cartesian axis ",/)') + WRITE( stdout, '(/,10x,"Effective charges (d Force / dE) in cartesian axis",/)') do na = 1, nat - WRITE( stdout, '(10x," atom ",i6)') na - WRITE( stdout, '(10x,"(",3f15.5," )")') ( (zstareu (ipol, jpol, na) & - , jpol = 1, 3) , ipol = 1, 3) + WRITE( stdout, '(10x," atom ",i6, a6)') na, atm(ityp(na)) + WRITE( stdout, '(6x,"Ex (",3f15.5," )")') (zstareu (1, jpol, na) & + , jpol = 1, 3) + WRITE( stdout, '(6x,"Ey (",3f15.5," )")') (zstareu (2, jpol, na) & + , jpol = 1, 3) + WRITE( stdout, '(6x,"Ez (",3f15.5," )")') (zstareu (3, jpol, na) & + , jpol = 1, 3) enddo call stop_clock ('zstar_eu') return