mirror of https://gitlab.com/QEF/q-e.git
Spin-polarized X3LYP, with tests - may or may not work
This commit is contained in:
Paolo Giannozzi
parent
308d2baf7c
commit
3fe16db938
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@ -979,7 +979,7 @@ CONTAINS
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!-----------------------------------------------------------------------
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function igcc_is_lyp ()
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logical :: igcc_is_lyp
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igcc_is_lyp = (get_igcc() == 3 .or. get_igcc() == 7)
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igcc_is_lyp = (get_igcc()==3 .or. get_igcc()==7 .OR. get_igcc()==13)
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return
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end function igcc_is_lyp
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!-----------------------------------------------------------------------
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@ -1250,8 +1250,8 @@ subroutine xc (rho, ex, ec, vx, vc)
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ELSEIF (iexch == 7) THEN ! 'B3LYP'
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CALL slater(rs, ex, vx)
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if (exx_started) then
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ex = 0.8_DP * ex
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vx = 0.8_DP * vx
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ex = (1.0_DP - exx_fraction) * ex
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vx = (1.0_DP - exx_fraction) * vx
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end if
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ELSEIF (iexch == 8) THEN ! 'sla+kzk'
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if (.NOT. finite_size_cell_volume_set) call errore ('XC',&
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@ -1261,8 +1261,8 @@ subroutine xc (rho, ex, ec, vx, vc)
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ELSEIF (iexch == 9) THEN ! 'X3LYP'
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CALL slater(rs, ex, vx)
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if (exx_started) then
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ex = 0.782_DP * ex
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vx = 0.782_DP * vx
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ex = (1.0_DP - exx_fraction) * ex
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vx = (1.0_DP - exx_fraction) * vx
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end if
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else
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ex = 0.0_DP
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@ -1379,9 +1379,16 @@ subroutine xc_spin (rho, zeta, ex, ec, vxup, vxdw, vcup, vcdw)
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ELSEIF (iexch == 7) THEN ! 'B3LYP'
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call slater_spin (rho, zeta, ex, vxup, vxdw)
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if (exx_started) then
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ex = 0.8_DP * ex
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vxup = 0.8_DP * vxup
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vxdw = 0.8_DP * vxdw
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ex = (1.0_DP - exx_fraction) * ex
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vxup = (1.0_DP - exx_fraction) * vxup
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vxdw = (1.0_DP - exx_fraction) * vxdw
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end if
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ELSEIF (iexch == 9) THEN ! 'X3LYP'
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call slater_spin (rho, zeta, ex, vxup, vxdw)
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if (exx_started) then
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ex = (1.0_DP - exx_fraction) * ex
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vxup = (1.0_DP - exx_fraction) * vxup
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vxdw = (1.0_DP - exx_fraction) * vxdw
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end if
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ELSE
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ex = 0.0_DP
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@ -1419,6 +1426,15 @@ subroutine xc_spin (rho, zeta, ex, ec, vxup, vxdw, vcup, vcdw)
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ec = ec + 0.81_DP * ec__
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vcup = vcup + 0.81_DP * vcup__
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vcdw = vcdw + 0.81_DP * vcdw__
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elseif (icorr == 14) then ! 'X3LYP
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call vwn1_rpa_spin (rs, zeta, ec, vcup, vcdw)
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ec = 0.129_DP * ec
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vcup = 0.129_DP * vcup
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vcdw = 0.129_DP * vcdw
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call lsd_lyp (rho, zeta, ec__, vcup__, vcdw__) ! from CP/FPMD (more_functionals)
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ec = ec + 0.871_DP * ec__
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vcup = vcup + 0.871_DP * vcup__
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vcdw = vcdw + 0.871_DP * vcdw__
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else
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call errore ('lsda_functional (xc_spin)', 'not implemented', icorr)
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endif
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@ -1733,7 +1749,7 @@ subroutine gcx_spin (rhoup, rhodw, grhoup2, grhodw2, &
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! derivatives of exchange wr. rho
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! derivatives of exchange wr. grho
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!
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real(DP) :: sxsr, v1xupsr, v2xupsr, v1xdwsr, v2xdwsr
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real(DP) :: sxsr, sxupsr, sxdwsr, v1xupsr, v2xupsr, v1xdwsr, v2xdwsr
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real(DP), parameter :: small = 1.E-10_DP
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real(DP) :: rho, sxup, sxdw
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integer :: iflag
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@ -1846,7 +1862,7 @@ subroutine gcx_spin (rhoup, rhodw, grhoup2, grhodw2, &
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v2xdw = v2xdw - exx_fraction*v2xdwsr
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end if
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elseif (igcx == 9) then
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elseif (igcx == 9) then ! B3LYP
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if (rhoup > small .and. sqrt (abs (grhoup2) ) > small) then
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call becke88_spin (rhoup, grhoup2, sxup, v1xup, v2xup)
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else
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@ -2004,6 +2020,44 @@ subroutine gcx_spin (rhoup, rhodw, grhoup2, grhodw2, &
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v2xup = 2.0_DP * v2xup
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v2xdw = 2.0_DP * v2xdw
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elseif (igcx == 28) then ! X3LYP
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if (rhoup > small .and. sqrt (abs (grhoup2) ) > small) then
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call pbex (2.0_DP*rhoup, 4.0_DP*grhoup2, 1, sxupsr, v1xupsr, v2xupsr)
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call becke88_spin (rhoup, grhoup2, sxup, v1xup, v2xup)
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else
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sxup = 0.0_DP
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v1xup = 0.0_DP
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v2xup = 0.0_DP
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sxupsr = 0.0_DP
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v1xupsr= 0.0_DP
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v2xupsr= 0.0_DP
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endif
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if (rhodw > small .and. sqrt (abs (grhodw2) ) > small) then
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call pbex (2.0_DP*rhodw, 4.0_DP*grhodw2, 1, sxdwsr, v1xdwsr, v2xdwsr)
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call becke88_spin (rhodw, grhodw2, sxdw, v1xdw, v2xdw)
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else
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sxdw = 0.0_DP
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v1xdw = 0.0_DP
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v2xdw = 0.0_DP
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sxdwsr = 0.0_DP
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v1xdwsr= 0.0_DP
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v2xdwsr= 0.0_DP
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endif
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sx = 0.5_DP*(sxupsr + sxdwsr)*0.235_dp + (sxup + sxdw)*0.765_dp
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v1xup = v1xupsr*0.235_dp + v1xup*0.765_dp
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v1xdw = v1xdwsr*0.235_dp + v1xdw*0.765_dp
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v2xup = 2.0_DP*v2xupsr*0.235_dp + v2xup*0.765_dp
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v2xdw = 2.0_DP*v2xdwsr*0.235_dp + v2xdw*0.765_dp
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if (exx_started ) then
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sx = 0.709_DP * sx
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v1xup = 0.709_DP * v1xup
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v1xdw = 0.709_DP * v1xdw
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v2xup = 0.709_DP * v2xup
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v2xdw = 0.709_DP * v2xdw
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end if
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elseif (igcx == 29) then ! 'cx0 for vdw-df-cx0' etc
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if (rhoup > small .and. sqrt (abs (grhoup2) ) > small) then
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call cx13 (2.0_DP * rhoup, 4.0_DP * grhoup2, sxup, v1xup, v2xup)
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@ -2602,7 +2656,7 @@ end subroutine gcc_spin
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! ==--------------------------------------------------------------==
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IMPLICIT NONE
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REAL(DP) :: RHOA,RHOB,GRHOAA,GRHOBB,GRHOAB
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REAL(DP) :: RHOA,RHOB,GRHOAA,GRHOBB,GRHOAB
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REAL(DP) :: SC,V1CA,V2CA,V1CB,V2CB,V2CAB
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! ... Gradient Correction for correlation
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@ -2616,22 +2670,29 @@ end subroutine gcc_spin
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V1CB=0.0_DP
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V2CB=0.0_DP
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V2CAB=0.0_DP
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IF( igcc == 3 .or. igcc == 7) THEN
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IF( igcc == 3 .or. igcc == 7 .OR. igcc == 13) THEN ! B3LYP, X3LYP
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RHO=RHOA+RHOB
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IF(RHO.GT.SMALL) then
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CALL LSD_GLYP(RHOA,RHOB,GRHOAA,GRHOAB,GRHOBB,SC,&
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V1CA,V2CA,V1CB,V2CB,V2CAB)
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if (igcc == 7 .and. exx_started) then
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SC = 0.81d0*SC
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V1CA = 0.81d0*V1CA
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V2CA = 0.81d0*V2CA
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V1CB = 0.81d0*V1CB
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V2CB = 0.81d0*V2CB
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V2CAB = 0.81d0*V2CAB
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endif
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endif
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ELSE
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CALL errore( " gcc_spin_more ", " gradiet correction not implemented ", 1 )
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CALL LSD_GLYP(RHOA,RHOB,GRHOAA,GRHOAB,GRHOBB,SC,&
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V1CA,V2CA,V1CB,V2CB,V2CAB)
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if (igcc == 7 .and. exx_started) then
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SC = 0.81d0*SC
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V1CA = 0.81d0*V1CA
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V2CA = 0.81d0*V2CA
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V1CB = 0.81d0*V1CB
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V2CB = 0.81d0*V2CB
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V2CAB = 0.81d0*V2CAB
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else if (igcc == 13 .and. exx_started) then
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SC = 0.871d0*SC
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V1CA = 0.871d0*V1CA
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V2CA = 0.871d0*V2CA
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V1CB = 0.871d0*V1CB
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V2CB = 0.871d0*V2CB
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V2CAB = 0.871d0*V2CAB
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endif
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endif
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ELSE
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CALL errore( " gcc_spin_more ", " gradient correction not implemented ", 1 )
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ENDIF
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! ==--------------------------------------------------------------==
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RETURN
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@ -4,7 +4,7 @@ inputs_args = ('atom.in', ''), ('atom-lsda.in',''), ('atom-occ1.in',''), ('atom-
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[pw_b3lyp/]
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program = PW
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inputs_args = ('b3lyp-O.in', ''), ('b3lyp-h2o.in','')
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inputs_args = ('b3lyp-O.in', ''), ('b3lyp-h2o.in',''), ('x3lyp-O.in', ''), ('x3lyp-h2o.in','')
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[pw_berry/]
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program = PW
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@ -0,0 +1,333 @@
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Program PWSCF v.6.2 starts on 22Jan2018 at 22: 5:59
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 4 processors
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 4
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Reading input from x3lyp-O.in
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = X3LYP ( 9 14 28 13 0 0)
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EXX-fraction = 0.22
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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gamma-point specific algorithms are used
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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EXX: grid of k+q points same as grid of k-points
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 917 917 227 41757 41757 5201
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Max 920 920 230 41764 41764 5206
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Sum 3673 3673 917 167037 167037 20815
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bravais-lattice index = 1
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lattice parameter (alat) = 12.0000 a.u.
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unit-cell volume = 1728.0000 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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number of electrons = 6.00 (up: 4.00, down: 2.00)
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number of Kohn-Sham states= 4
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kinetic-energy cutoff = 80.0000 Ry
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charge density cutoff = 320.0000 Ry
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cutoff for Fock operator = 160.0000 Ry
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convergence threshold = 5.0E-04
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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Exchange-correlation = X3LYP ( 9 14 28 13 0 0)
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EXX-fraction = 0.22
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celldm(1)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( 0.000000 1.000000 0.000000 )
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a(3) = ( 0.000000 0.000000 1.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.000000 0.000000 )
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b(2) = ( 0.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 0.000000 1.000000 )
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PseudoPot. # 1 for O read from file:
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/home/giannozz/espresso/pseudo/O.blyp-mt.UPF
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MD5 check sum: c45e57fb60a4aba32d51192b46cad255
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Pseudo is Norm-conserving, Zval = 6.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 285 points, 1 beta functions with:
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l(1) = 0
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atomic species valence mass pseudopotential
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O 6.00 16.00000 O ( 1.00)
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Starting magnetic structure
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atomic species magnetization
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O 0.200
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No symmetry found
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Cartesian axes
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site n. atom positions (alat units)
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1 O tau( 1) = ( 0.0157477 0.0314954 0.0472432 )
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number of k points= 1
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
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Dense grid: 83519 G-vectors FFT dimensions: ( 72, 72, 72)
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Estimated max dynamical RAM per process > 41.58 MB
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Estimated total dynamical RAM > 166.33 MB
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Generating pointlists ...
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new r_m : 0.4125 (alat units) 4.9500 (a.u.) for type 1
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Initial potential from superposition of free atoms
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Check: negative starting charge=(component1): -0.005131
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Check: negative starting charge=(component2): -0.003420
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starting charge 6.00000, renormalised to 6.00000
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negative rho (up, down): 5.131E-03 3.420E-03
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Starting wfc are 4 randomized atomic wfcs
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total cpu time spent up to now is 1.2 secs
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Self-consistent Calculation
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iteration # 1 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 1.0
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negative rho (up, down): 8.785E-04 7.390E-04
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total cpu time spent up to now is 2.5 secs
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total energy = -31.68661424 Ry
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Harris-Foulkes estimate = -31.64979045 Ry
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estimated scf accuracy < 0.08187310 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.00 Bohr mag/cell
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iteration # 2 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.36E-03, avg # of iterations = 1.0
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negative rho (up, down): 5.372E-06 6.452E-06
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total cpu time spent up to now is 3.7 secs
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total energy = -31.70143457 Ry
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Harris-Foulkes estimate = -31.69162720 Ry
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estimated scf accuracy < 0.00731774 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.01 Bohr mag/cell
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iteration # 3 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.22E-04, avg # of iterations = 2.0
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Magnetic moment per site:
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atom: 1 charge: 5.9980 magn: 1.9998 constr: 0.0000
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total cpu time spent up to now is 4.8 secs
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End of self-consistent calculation
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------ SPIN UP ------------
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k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
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-24.5784 -10.4346 -10.4342 -8.4315
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------ SPIN DOWN ----------
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k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
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-20.9600 -7.2315 -5.8957 -5.8907
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highest occupied, lowest unoccupied level (ev): -7.2315 -5.8957
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! total energy = -31.70284782 Ry
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Harris-Foulkes estimate = -31.70285133 Ry
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estimated scf accuracy < 0.00033195 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.02 Bohr mag/cell
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convergence has been achieved in 3 iterations
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Using ACE for calculation of exact exchange
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EXX grid: 29447 G-vectors FFT dimensions: ( 50, 50, 50)
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EXX: now go back to refine exchange calculation
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total cpu time spent up to now is 5.9 secs
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Self-consistent Calculation
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iteration # 1 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.22E-04, avg # of iterations = 2.0
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
|
||||
ethr = 9.11E-06, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 7.6 secs
|
||||
|
||||
total energy = -31.66982216 Ry
|
||||
Harris-Foulkes estimate = -31.67022917 Ry
|
||||
estimated scf accuracy < 0.00055615 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.02 Bohr mag/cell
|
||||
|
||||
iteration # 2 ecut= 80.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 9.27E-06, avg # of iterations = 2.0
|
||||
|
||||
Magnetic moment per site:
|
||||
atom: 1 charge: 5.9983 magn: 1.9999 constr: 0.0000
|
||||
|
||||
total cpu time spent up to now is 8.8 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
------ SPIN UP ------------
|
||||
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
|
||||
|
||||
-27.8196 -12.3904 -12.3900 -10.2549
|
||||
|
||||
------ SPIN DOWN ----------
|
||||
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
|
||||
|
||||
-23.0548 -8.8579 -4.1906 -4.1876
|
||||
|
||||
highest occupied, lowest unoccupied level (ev): -8.8579 -4.1906
|
||||
|
||||
! total energy = -31.66995847 Ry
|
||||
Harris-Foulkes estimate = -31.67002380 Ry
|
||||
estimated scf accuracy < 0.00008276 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.02 Bohr mag/cell
|
||||
|
||||
convergence has been achieved in 2 iterations
|
||||
|
||||
Using ACE for calculation of exact exchange
|
||||
|
||||
!! total energy = -31.67003278 Ry
|
||||
Harris-Foulkes estimate = -31.67009810 Ry
|
||||
est. exchange err (dexx) = 0.00007430 Ry
|
||||
- averaged Fock potential = 2.77008401 Ry
|
||||
+ Fock energy (ACE) = -1.38759761 Ry
|
||||
|
||||
EXX self-consistency reached
|
||||
|
||||
Forces acting on atoms (cartesian axes, Ry/au):
|
||||
|
||||
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
||||
|
||||
Total force = 0.000000 Total SCF correction = 0.000163
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
init_run : 0.93s CPU 1.17s WALL ( 1 calls)
|
||||
electrons : 5.03s CPU 6.53s WALL ( 2 calls)
|
||||
forces : 0.05s CPU 0.06s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.08s CPU 0.12s WALL ( 1 calls)
|
||||
potinit : 0.70s CPU 0.86s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 1.12s CPU 1.58s WALL ( 6 calls)
|
||||
sum_band : 0.66s CPU 0.92s WALL ( 6 calls)
|
||||
v_of_rho : 4.29s CPU 5.22s WALL ( 7 calls)
|
||||
mix_rho : 0.16s CPU 0.20s WALL ( 6 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.01s CPU 0.01s WALL ( 28 calls)
|
||||
regterg : 1.10s CPU 1.56s WALL ( 12 calls)
|
||||
|
||||
Called by sum_band:
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 1.12s CPU 1.61s WALL ( 32 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 18 calls)
|
||||
rdiaghg : 0.00s CPU 0.00s WALL ( 26 calls)
|
||||
|
||||
Called by h_psi:
|
||||
h_psi:pot : 1.12s CPU 1.59s WALL ( 32 calls)
|
||||
h_psi:calbec : 0.01s CPU 0.04s WALL ( 32 calls)
|
||||
vloc_psi : 1.10s CPU 1.55s WALL ( 32 calls)
|
||||
add_vuspsi : 0.01s CPU 0.00s WALL ( 32 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.01s CPU 0.05s WALL ( 72 calls)
|
||||
fft : 1.98s CPU 2.60s WALL ( 130 calls)
|
||||
ffts : 0.19s CPU 0.24s WALL ( 12 calls)
|
||||
fftw : 1.16s CPU 1.71s WALL ( 150 calls)
|
||||
fftc : 0.14s CPU 0.22s WALL ( 48 calls)
|
||||
fftcw : 0.07s CPU 0.09s WALL ( 32 calls)
|
||||
|
||||
Parallel routines
|
||||
fft_scatt_xy : 0.48s CPU 0.55s WALL ( 372 calls)
|
||||
fft_scatt_yz : 1.48s CPU 2.23s WALL ( 372 calls)
|
||||
|
||||
EXX routines
|
||||
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
exxinit : 0.04s CPU 0.05s WALL ( 2 calls)
|
||||
vexx : 0.31s CPU 0.39s WALL ( 4 calls)
|
||||
matcalc : 0.00s CPU 0.01s WALL ( 32 calls)
|
||||
aceupdate : 0.00s CPU 0.00s WALL ( 4 calls)
|
||||
vexxace : 0.00s CPU 0.02s WALL ( 22 calls)
|
||||
aceinit : 0.31s CPU 0.39s WALL ( 4 calls)
|
||||
|
||||
PWSCF : 7.04s CPU 9.12s WALL
|
||||
|
||||
|
||||
This run was terminated on: 22: 6: 8 22Jan2018
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -0,0 +1,963 @@
|
|||
|
||||
Program PWSCF v.6.2 starts on 22Jan2018 at 22: 6:11
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Parallel version (MPI), running on 4 processors
|
||||
|
||||
MPI processes distributed on 1 nodes
|
||||
R & G space division: proc/nbgrp/npool/nimage = 4
|
||||
Reading input from x3lyp-h2o.in
|
||||
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
||||
IMPORTANT: XC functional enforced from input :
|
||||
Exchange-correlation = X3LYP ( 9 14 28 13 0 0)
|
||||
EXX-fraction = 0.22
|
||||
Any further DFT definition will be discarded
|
||||
Please, verify this is what you really want
|
||||
|
||||
|
||||
gamma-point specific algorithms are used
|
||||
|
||||
Subspace diagonalization in iterative solution of the eigenvalue problem:
|
||||
a serial algorithm will be used
|
||||
|
||||
EXX: grid of k+q points same as grid of k-points
|
||||
|
||||
Parallelization info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Min 917 917 227 41757 41757 5201
|
||||
Max 920 920 230 41764 41764 5206
|
||||
Sum 3673 3673 917 167037 167037 20815
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 1
|
||||
lattice parameter (alat) = 12.0000 a.u.
|
||||
unit-cell volume = 1728.0000 (a.u.)^3
|
||||
number of atoms/cell = 3
|
||||
number of atomic types = 2
|
||||
number of electrons = 8.00
|
||||
number of Kohn-Sham states= 4
|
||||
kinetic-energy cutoff = 80.0000 Ry
|
||||
charge density cutoff = 320.0000 Ry
|
||||
cutoff for Fock operator = 160.0000 Ry
|
||||
convergence threshold = 1.0E-06
|
||||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = X3LYP ( 9 14 28 13 0 0)
|
||||
EXX-fraction = 0.22
|
||||
nstep = 50
|
||||
|
||||
|
||||
celldm(1)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( 1.000000 0.000000 0.000000 )
|
||||
b(2) = ( 0.000000 1.000000 0.000000 )
|
||||
b(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for O read from file:
|
||||
/home/giannozz/espresso/pseudo/O.blyp-mt.UPF
|
||||
MD5 check sum: c45e57fb60a4aba32d51192b46cad255
|
||||
Pseudo is Norm-conserving, Zval = 6.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 285 points, 1 beta functions with:
|
||||
l(1) = 0
|
||||
|
||||
PseudoPot. # 2 for H read from file:
|
||||
/home/giannozz/espresso/pseudo/H.blyp-vbc.UPF
|
||||
MD5 check sum: 64d25ad537c4b939b17faee1147b797b
|
||||
Pseudo is Norm-conserving, Zval = 1.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 243 points, 0 beta functions with:
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
O 6.00 16.00000 O ( 1.00)
|
||||
H 1.00 1.00000 H ( 1.00)
|
||||
|
||||
2 Sym. Ops. (no inversion) found
|
||||
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (alat units)
|
||||
1 O tau( 1) = ( 0.0008250 0.0008250 0.0000000 )
|
||||
2 H tau( 2) = ( 0.1527083 -0.0186917 -0.0000083 )
|
||||
3 H tau( 3) = ( -0.0186917 0.1527083 0.0000167 )
|
||||
|
||||
number of k points= 1
|
||||
cart. coord. in units 2pi/alat
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
||||
|
||||
Dense grid: 83519 G-vectors FFT dimensions: ( 72, 72, 72)
|
||||
|
||||
Estimated max dynamical RAM per process > 24.63 MB
|
||||
|
||||
Estimated total dynamical RAM > 98.51 MB
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
Check: negative starting charge= -0.004488
|
||||
|
||||
starting charge 7.99998, renormalised to 8.00000
|
||||
|
||||
negative rho (up, down): 4.488E-03 0.000E+00
|
||||
Starting wfc are 6 randomized atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.7 secs
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 80.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 1.186E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 1.2 secs
|
||||
|
||||
total energy = -34.20916265 Ry
|
||||
Harris-Foulkes estimate = -34.60161351 Ry
|
||||
estimated scf accuracy < 0.51922370 Ry
|
||||
|
||||
iteration # 2 ecut= 80.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.49E-03, avg # of iterations = 3.0
|
||||
|
||||
negative rho (up, down): 5.387E-04 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 1.8 secs
|
||||
|
||||
total energy = -34.31415145 Ry
|
||||
Harris-Foulkes estimate = -34.58977534 Ry
|
||||
estimated scf accuracy < 0.58963132 Ry
|
||||
|
||||
iteration # 3 ecut= 80.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.49E-03, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 7.054E-05 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 2.3 secs
|
||||
|
||||
total energy = -34.43693874 Ry
|
||||
Harris-Foulkes estimate = -34.43830852 Ry
|
||||
estimated scf accuracy < 0.00566653 Ry
|
||||
|
||||
iteration # 4 ecut= 80.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 7.08E-05, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 1.525E-08 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 2.9 secs
|
||||
|
||||
total energy = -34.43831330 Ry
|
||||
Harris-Foulkes estimate = -34.43850870 Ry
|
||||
estimated scf accuracy < 0.00069483 Ry
|
||||
|
||||
iteration # 5 ecut= 80.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 8.69E-06, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 1.363E-07 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 3.4 secs
|
||||
|
||||
total energy = -34.43835522 Ry
|
||||
Harris-Foulkes estimate = -34.43837964 Ry
|
||||
estimated scf accuracy < 0.00005081 Ry
|
||||
|
||||
iteration # 6 ecut= 80.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.35E-07, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 3.9 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
|
||||
|
||||
-24.6106 -12.5838 -8.8098 -6.7847
|
||||
|
||||
highest occupied level (ev): -6.7847
|
||||
|
||||
! total energy = -34.43836580 Ry
|
||||
Harris-Foulkes estimate = -34.43836485 Ry
|
||||
estimated scf accuracy < 0.00000040 Ry
|
||||
|
||||
convergence has been achieved in 6 iterations
|
||||
|
||||
Using ACE for calculation of exact exchange
|
||||
|
||||
EXX grid: 29447 G-vectors FFT dimensions: ( 50, 50, 50)
|
||||
|
||||
EXX: now go back to refine exchange calculation
|
||||
|
||||
total cpu time spent up to now is 4.4 secs
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 80.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.35E-07, avg # of iterations = 4.0
|
||||
|
||||
total cpu time spent up to now is 5.0 secs
|
||||
|
||||
total energy = -34.37973488 Ry
|
||||
Harris-Foulkes estimate = -34.37984778 Ry
|
||||
estimated scf accuracy < 0.00020291 Ry
|
||||
|
||||
iteration # 2 ecut= 80.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.54E-06, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 5.5 secs
|
||||
|
||||
total energy = -34.37974064 Ry
|
||||
Harris-Foulkes estimate = -34.37975794 Ry
|
||||
estimated scf accuracy < 0.00002472 Ry
|
||||
|
||||
iteration # 3 ecut= 80.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.09E-07, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 6.1 secs
|
||||
|
||||
total energy = -34.37974493 Ry
|
||||
Harris-Foulkes estimate = -34.37975169 Ry
|
||||
estimated scf accuracy < 0.00001118 Ry
|
||||
|
||||
iteration # 4 ecut= 80.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.40E-07, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 6.6 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
|
||||
|
||||
-27.3738 -14.1225 -10.3932 -8.3488
|
||||
|
||||
highest occupied level (ev): -8.3488
|
||||
|
||||
! total energy = -34.37974708 Ry
|
||||
Harris-Foulkes estimate = -34.37974724 Ry
|
||||
estimated scf accuracy < 0.00000001 Ry
|
||||
|
||||
convergence has been achieved in 4 iterations
|
||||
|
||||
Using ACE for calculation of exact exchange
|
||||
|
||||
total energy = -34.37981971 Ry
|
||||
Harris-Foulkes estimate = -34.37981987 Ry
|
||||
est. exchange err (dexx) = 0.00007263 Ry
|
||||
- averaged Fock potential = 3.41215217 Ry
|
||||
+ Fock energy (ACE) = -1.70749032 Ry
|
||||
|
||||
EXX: now go back to refine exchange calculation
|
||||
|
||||
total cpu time spent up to now is 6.7 secs
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 80.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.40E-07, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 7.2 secs
|
||||
|
||||
total energy = -34.37982429 Ry
|
||||
Harris-Foulkes estimate = -34.37982623 Ry
|
||||
estimated scf accuracy < 0.00000186 Ry
|
||||
|
||||
iteration # 2 ecut= 80.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.32E-08, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 7.7 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
|
||||
|
||||
-27.3681 -14.1140 -10.3878 -8.3422
|
||||
|
||||
highest occupied level (ev): -8.3422
|
||||
|
||||
! total energy = -34.37982420 Ry
|
||||
Harris-Foulkes estimate = -34.37982489 Ry
|
||||
estimated scf accuracy < 0.00000063 Ry
|
||||
|
||||
convergence has been achieved in 2 iterations
|
||||
|
||||
Using ACE for calculation of exact exchange
|
||||
|
||||
!! total energy = -34.37982467 Ry
|
||||
Harris-Foulkes estimate = -34.37982536 Ry
|
||||
est. exchange err (dexx) = 0.00000047 Ry
|
||||
- averaged Fock potential = 3.41511885 Ry
|
||||
+ Fock energy (ACE) = -1.70762901 Ry
|
||||
|
||||
EXX self-consistency reached
|
||||
|
||||
Forces acting on atoms (cartesian axes, Ry/au):
|
||||
|
||||
atom 1 type 1 force = 0.01928957 0.01928957 0.00000000
|
||||
atom 2 type 2 force = -0.02235010 0.00306053 0.00000199
|
||||
atom 3 type 2 force = 0.00306053 -0.02235010 -0.00000199
|
||||
|
||||
Total force = 0.041976 Total SCF correction = 0.000518
|
||||
|
||||
BFGS Geometry Optimization
|
||||
|
||||
number of scf cycles = 1
|
||||
number of bfgs steps = 0
|
||||
|
||||
energy new = -34.3798246716 Ry
|
||||
|
||||
new trust radius = 0.0272795729 bohr
|
||||
new conv_thr = 0.0000010000 Ry
|
||||
|
||||
|
||||
ATOMIC_POSITIONS (bohr)
|
||||
O 0.029189571 0.029189571 0.000000000
|
||||
H 1.810149895 -0.221239466 -0.000098010
|
||||
H -0.221239466 1.810149895 0.000198010
|
||||
|
||||
|
||||
|
||||
Writing output data file pwscf.save
|
||||
Check: negative starting charge= -0.004488
|
||||
NEW-OLD atomic charge density approx. for the potential
|
||||
Check: negative starting charge= -0.004489
|
||||
|
||||
negative rho (up, down): 2.016E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 8.4 secs
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 80.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-06, avg # of iterations = 5.0
|
||||
|
||||
negative rho (up, down): 3.079E-04 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 9.1 secs
|
||||
|
||||
total energy = -36.08474873 Ry
|
||||
Harris-Foulkes estimate = -36.08421145 Ry
|
||||
estimated scf accuracy < 0.00080105 Ry
|
||||
|
||||
iteration # 2 ecut= 80.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-05, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 1.379E-04 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 9.6 secs
|
||||
|
||||
total energy = -36.08515321 Ry
|
||||
Harris-Foulkes estimate = -36.08529879 Ry
|
||||
estimated scf accuracy < 0.00056769 Ry
|
||||
|
||||
iteration # 3 ecut= 80.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 7.10E-06, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 4.072E-07 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 10.1 secs
|
||||
|
||||
total energy = -36.08533712 Ry
|
||||
Harris-Foulkes estimate = -36.08527208 Ry
|
||||
estimated scf accuracy < 0.00000181 Ry
|
||||
|
||||
iteration # 4 ecut= 80.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.26E-08, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 10.6 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
|
||||
|
||||
-27.6028 -14.4151 -10.3830 -8.4041
|
||||
|
||||
highest occupied level (ev): -8.4041
|
||||
|
||||
! total energy = -36.08533935 Ry
|
||||
Harris-Foulkes estimate = -36.08533910 Ry
|
||||
estimated scf accuracy < 0.00000009 Ry
|
||||
|
||||
convergence has been achieved in 4 iterations
|
||||
|
||||
Using ACE for calculation of exact exchange
|
||||
|
||||
total energy = -34.37990581 Ry
|
||||
Harris-Foulkes estimate = -34.37990555 Ry
|
||||
est. exchange err (dexx) = 0.00219546 Ry
|
||||
- averaged Fock potential = 3.42193925 Ry
|
||||
+ Fock energy (ACE) = -1.71650571 Ry
|
||||
|
||||
EXX: now go back to refine exchange calculation
|
||||
|
||||
total cpu time spent up to now is 10.8 secs
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 80.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.26E-08, avg # of iterations = 4.0
|
||||
|
||||
total cpu time spent up to now is 11.4 secs
|
||||
|
||||
total energy = -34.38003466 Ry
|
||||
Harris-Foulkes estimate = -34.38011559 Ry
|
||||
estimated scf accuracy < 0.00010687 Ry
|
||||
|
||||
iteration # 2 ecut= 80.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.34E-06, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 11.9 secs
|
||||
|
||||
total energy = -34.38005677 Ry
|
||||
Harris-Foulkes estimate = -34.38005945 Ry
|
||||
estimated scf accuracy < 0.00000406 Ry
|
||||
|
||||
iteration # 3 ecut= 80.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 5.08E-08, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 12.4 secs
|
||||
|
||||
total energy = -34.38005792 Ry
|
||||
Harris-Foulkes estimate = -34.38005880 Ry
|
||||
estimated scf accuracy < 0.00000154 Ry
|
||||
|
||||
iteration # 4 ecut= 80.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.93E-08, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 12.9 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
|
||||
|
||||
-27.5911 -14.4066 -10.3753 -8.3868
|
||||
|
||||
highest occupied level (ev): -8.3868
|
||||
|
||||
! total energy = -34.38005826 Ry
|
||||
Harris-Foulkes estimate = -34.38005824 Ry
|
||||
estimated scf accuracy < 0.00000001 Ry
|
||||
|
||||
convergence has been achieved in 4 iterations
|
||||
|
||||
Using ACE for calculation of exact exchange
|
||||
|
||||
total energy = -34.38007053 Ry
|
||||
Harris-Foulkes estimate = -34.38007051 Ry
|
||||
est. exchange err (dexx) = 0.00001227 Ry
|
||||
- averaged Fock potential = 3.43380370 Ry
|
||||
+ Fock energy (ACE) = -1.71731026 Ry
|
||||
|
||||
EXX: now go back to refine exchange calculation
|
||||
|
||||
total cpu time spent up to now is 13.1 secs
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 80.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.93E-08, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 13.6 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
|
||||
|
||||
-27.5948 -14.4096 -10.3757 -8.3869
|
||||
|
||||
highest occupied level (ev): -8.3869
|
||||
|
||||
! total energy = -34.38007140 Ry
|
||||
Harris-Foulkes estimate = -34.38007207 Ry
|
||||
estimated scf accuracy < 0.00000076 Ry
|
||||
|
||||
convergence has been achieved in 1 iterations
|
||||
|
||||
Using ACE for calculation of exact exchange
|
||||
|
||||
!! total energy = -34.38007161 Ry
|
||||
Harris-Foulkes estimate = -34.38007227 Ry
|
||||
est. exchange err (dexx) = 0.00000021 Ry
|
||||
- averaged Fock potential = 3.43474907 Ry
|
||||
+ Fock energy (ACE) = -1.71743901 Ry
|
||||
|
||||
EXX self-consistency reached
|
||||
|
||||
Forces acting on atoms (cartesian axes, Ry/au):
|
||||
|
||||
atom 1 type 1 force = -0.01635341 -0.01635341 0.00000000
|
||||
atom 2 type 2 force = 0.01655812 -0.00020471 -0.00000135
|
||||
atom 3 type 2 force = -0.00020471 0.01655812 0.00000135
|
||||
|
||||
Total force = 0.032913 Total SCF correction = 0.003882
|
||||
SCF correction compared to forces is large: reduce conv_thr to get better values
|
||||
|
||||
number of scf cycles = 2
|
||||
number of bfgs steps = 1
|
||||
|
||||
energy old = -34.3798246716 Ry
|
||||
energy new = -34.3800716054 Ry
|
||||
|
||||
CASE: energy _new < energy _old
|
||||
|
||||
new trust radius = 0.0129303924 bohr
|
||||
new conv_thr = 0.0000000247 Ry
|
||||
|
||||
|
||||
ATOMIC_POSITIONS (bohr)
|
||||
O 0.020046403 0.020046403 0.000000000
|
||||
H 1.819400200 -0.221346603 -0.000098761
|
||||
H -0.221346603 1.819400200 0.000198761
|
||||
|
||||
|
||||
|
||||
Writing output data file pwscf.save
|
||||
Check: negative starting charge= -0.004489
|
||||
NEW-OLD atomic charge density approx. for the potential
|
||||
Check: negative starting charge= -0.004488
|
||||
|
||||
negative rho (up, down): 5.523E-04 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 14.3 secs
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 80.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-06, avg # of iterations = 4.0
|
||||
|
||||
negative rho (up, down): 7.823E-05 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 14.9 secs
|
||||
|
||||
total energy = -36.09718525 Ry
|
||||
Harris-Foulkes estimate = -36.09689657 Ry
|
||||
estimated scf accuracy < 0.00014670 Ry
|
||||
|
||||
iteration # 2 ecut= 80.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.83E-06, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 3.469E-05 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 15.4 secs
|
||||
|
||||
total energy = -36.09724392 Ry
|
||||
Harris-Foulkes estimate = -36.09728099 Ry
|
||||
estimated scf accuracy < 0.00009495 Ry
|
||||
|
||||
iteration # 3 ecut= 80.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.19E-06, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 2.429E-07 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 15.9 secs
|
||||
|
||||
total energy = -36.09727185 Ry
|
||||
Harris-Foulkes estimate = -36.09726559 Ry
|
||||
estimated scf accuracy < 0.00000054 Ry
|
||||
|
||||
iteration # 4 ecut= 80.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.80E-09, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 16.4 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
|
||||
|
||||
-27.4916 -14.2673 -10.3824 -8.3586
|
||||
|
||||
highest occupied level (ev): -8.3586
|
||||
|
||||
! total energy = -36.09727272 Ry
|
||||
Harris-Foulkes estimate = -36.09727227 Ry
|
||||
estimated scf accuracy < 0.00000002 Ry
|
||||
|
||||
convergence has been achieved in 4 iterations
|
||||
|
||||
Using ACE for calculation of exact exchange
|
||||
|
||||
total energy = -34.38031754 Ry
|
||||
Harris-Foulkes estimate = -34.38031710 Ry
|
||||
est. exchange err (dexx) = 0.00048384 Ry
|
||||
- averaged Fock potential = 3.43048096 Ry
|
||||
+ Fock energy (ACE) = -1.71352579 Ry
|
||||
|
||||
EXX: now go back to refine exchange calculation
|
||||
|
||||
total cpu time spent up to now is 16.6 secs
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 80.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.80E-09, avg # of iterations = 4.0
|
||||
|
||||
total cpu time spent up to now is 17.2 secs
|
||||
|
||||
total energy = -34.38034634 Ry
|
||||
Harris-Foulkes estimate = -34.38036335 Ry
|
||||
estimated scf accuracy < 0.00002280 Ry
|
||||
|
||||
iteration # 2 ecut= 80.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.85E-07, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 17.7 secs
|
||||
|
||||
total energy = -34.38035102 Ry
|
||||
Harris-Foulkes estimate = -34.38035126 Ry
|
||||
estimated scf accuracy < 0.00000030 Ry
|
||||
|
||||
iteration # 3 ecut= 80.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.70E-09, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 18.2 secs
|
||||
|
||||
total energy = -34.38035109 Ry
|
||||
Harris-Foulkes estimate = -34.38035114 Ry
|
||||
estimated scf accuracy < 0.00000011 Ry
|
||||
|
||||
iteration # 4 ecut= 80.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.31E-09, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 18.7 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
|
||||
|
||||
-27.4957 -14.2717 -10.3882 -8.3664
|
||||
|
||||
highest occupied level (ev): -8.3664
|
||||
|
||||
! total energy = -34.38035111 Ry
|
||||
Harris-Foulkes estimate = -34.38035112 Ry
|
||||
estimated scf accuracy < 2.4E-09 Ry
|
||||
|
||||
convergence has been achieved in 4 iterations
|
||||
|
||||
Using ACE for calculation of exact exchange
|
||||
|
||||
total energy = -34.38035378 Ry
|
||||
Harris-Foulkes estimate = -34.38035379 Ry
|
||||
est. exchange err (dexx) = 0.00000267 Ry
|
||||
- averaged Fock potential = 3.42674200 Ry
|
||||
+ Fock energy (ACE) = -1.71321888 Ry
|
||||
|
||||
EXX: now go back to refine exchange calculation
|
||||
|
||||
total cpu time spent up to now is 18.8 secs
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 80.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.31E-09, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 19.4 secs
|
||||
|
||||
total energy = -34.38035400 Ry
|
||||
Harris-Foulkes estimate = -34.38035411 Ry
|
||||
estimated scf accuracy < 0.00000016 Ry
|
||||
|
||||
iteration # 2 ecut= 80.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.05E-09, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 19.9 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
|
||||
|
||||
-27.4961 -14.2720 -10.3884 -8.3673
|
||||
|
||||
highest occupied level (ev): -8.3673
|
||||
|
||||
! total energy = -34.38035403 Ry
|
||||
Harris-Foulkes estimate = -34.38035403 Ry
|
||||
estimated scf accuracy < 2.0E-09 Ry
|
||||
|
||||
convergence has been achieved in 2 iterations
|
||||
|
||||
Using ACE for calculation of exact exchange
|
||||
|
||||
!! total energy = -34.38035406 Ry
|
||||
Harris-Foulkes estimate = -34.38035405 Ry
|
||||
est. exchange err (dexx) = 0.00000002 Ry
|
||||
- averaged Fock potential = 3.42641715 Ry
|
||||
+ Fock energy (ACE) = -1.71319830 Ry
|
||||
|
||||
EXX self-consistency reached
|
||||
|
||||
Forces acting on atoms (cartesian axes, Ry/au):
|
||||
|
||||
atom 1 type 1 force = 0.00050882 0.00050882 0.00000000
|
||||
atom 2 type 2 force = -0.00130095 0.00079212 0.00000003
|
||||
atom 3 type 2 force = 0.00079212 -0.00130095 -0.00000003
|
||||
|
||||
Total force = 0.002271 Total SCF correction = 0.000100
|
||||
|
||||
number of scf cycles = 3
|
||||
number of bfgs steps = 2
|
||||
|
||||
energy old = -34.3800716054 Ry
|
||||
energy new = -34.3803540563 Ry
|
||||
|
||||
CASE: energy _new < energy _old
|
||||
|
||||
new trust radius = 0.0011149623 bohr
|
||||
new conv_thr = 0.0000000130 Ry
|
||||
|
||||
|
||||
ATOMIC_POSITIONS (bohr)
|
||||
O 0.020122416 0.020122416 0.000000000
|
||||
H 1.818574713 -0.220597129 -0.000098768
|
||||
H -0.220597129 1.818574713 0.000198768
|
||||
|
||||
|
||||
|
||||
Writing output data file pwscf.save
|
||||
Check: negative starting charge= -0.004488
|
||||
NEW-OLD atomic charge density approx. for the potential
|
||||
Check: negative starting charge= -0.004487
|
||||
|
||||
negative rho (up, down): 3.365E-06 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 20.6 secs
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 80.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-06, avg # of iterations = 1.0
|
||||
|
||||
Threshold (ethr) on eigenvalues was too large:
|
||||
Diagonalizing with lowered threshold
|
||||
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.59E-09, avg # of iterations = 3.0
|
||||
|
||||
negative rho (up, down): 2.752E-07 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 21.3 secs
|
||||
|
||||
total energy = -36.09355314 Ry
|
||||
Harris-Foulkes estimate = -36.09354944 Ry
|
||||
estimated scf accuracy < 0.00000032 Ry
|
||||
|
||||
iteration # 2 ecut= 80.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.97E-09, avg # of iterations = 3.0
|
||||
|
||||
negative rho (up, down): 8.955E-08 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 21.9 secs
|
||||
|
||||
total energy = -36.09355367 Ry
|
||||
Harris-Foulkes estimate = -36.09355333 Ry
|
||||
estimated scf accuracy < 0.00000017 Ry
|
||||
|
||||
iteration # 3 ecut= 80.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.16E-09, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 22.4 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
|
||||
|
||||
-27.5032 -14.2761 -10.3918 -8.3694
|
||||
|
||||
highest occupied level (ev): -8.3694
|
||||
|
||||
! total energy = -36.09355410 Ry
|
||||
Harris-Foulkes estimate = -36.09355371 Ry
|
||||
estimated scf accuracy < 3.2E-09 Ry
|
||||
|
||||
convergence has been achieved in 3 iterations
|
||||
|
||||
Using ACE for calculation of exact exchange
|
||||
|
||||
total energy = -34.38035606 Ry
|
||||
Harris-Foulkes estimate = -34.38035567 Ry
|
||||
est. exchange err (dexx) = 0.00000026 Ry
|
||||
- averaged Fock potential = 3.42662012 Ry
|
||||
+ Fock energy (ACE) = -1.71342208 Ry
|
||||
|
||||
EXX: now go back to refine exchange calculation
|
||||
|
||||
total cpu time spent up to now is 22.6 secs
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 80.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.16E-09, avg # of iterations = 2.0
|
||||
|
||||
Threshold (ethr) on eigenvalues was too large:
|
||||
Diagonalizing with lowered threshold
|
||||
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.53E-10, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 23.3 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
|
||||
|
||||
-27.5034 -14.2762 -10.3916 -8.3691
|
||||
|
||||
highest occupied level (ev): -8.3691
|
||||
|
||||
! total energy = -34.38035608 Ry
|
||||
Harris-Foulkes estimate = -34.38035609 Ry
|
||||
estimated scf accuracy < 0.00000001 Ry
|
||||
|
||||
convergence has been achieved in 1 iterations
|
||||
|
||||
Using ACE for calculation of exact exchange
|
||||
|
||||
!! total energy = -34.38035608 Ry
|
||||
Harris-Foulkes estimate = -34.38035609 Ry
|
||||
est. exchange err (dexx) = 3.7E-09 Ry
|
||||
- averaged Fock potential = 3.42686771 Ry
|
||||
+ Fock energy (ACE) = -1.71344563 Ry
|
||||
|
||||
EXX self-consistency reached
|
||||
|
||||
Forces acting on atoms (cartesian axes, Ry/au):
|
||||
|
||||
atom 1 type 1 force = -0.00044747 -0.00044747 0.00000000
|
||||
atom 2 type 2 force = -0.00011804 0.00056550 -0.00000006
|
||||
atom 3 type 2 force = 0.00056550 -0.00011804 0.00000006
|
||||
|
||||
Total force = 0.001033 Total SCF correction = 0.000370
|
||||
SCF correction compared to forces is large: reduce conv_thr to get better values
|
||||
|
||||
bfgs converged in 4 scf cycles and 3 bfgs steps
|
||||
(criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr)
|
||||
|
||||
End of BFGS Geometry Optimization
|
||||
|
||||
Final energy = -34.3803560848 Ry
|
||||
Begin final coordinates
|
||||
|
||||
ATOMIC_POSITIONS (bohr)
|
||||
O 0.020122416 0.020122416 0.000000000
|
||||
H 1.818574713 -0.220597129 -0.000098768
|
||||
H -0.220597129 1.818574713 0.000198768
|
||||
End final coordinates
|
||||
|
||||
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
init_run : 0.40s CPU 0.60s WALL ( 1 calls)
|
||||
electrons : 15.39s CPU 19.43s WALL ( 11 calls)
|
||||
update_pot : 1.04s CPU 1.28s WALL ( 3 calls)
|
||||
forces : 0.34s CPU 0.40s WALL ( 4 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.05s CPU 0.08s WALL ( 1 calls)
|
||||
potinit : 0.26s CPU 0.39s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 4.48s CPU 5.68s WALL ( 37 calls)
|
||||
sum_band : 1.81s CPU 2.61s WALL ( 37 calls)
|
||||
v_of_rho : 9.23s CPU 11.29s WALL ( 40 calls)
|
||||
mix_rho : 0.68s CPU 0.84s WALL ( 37 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.02s CPU 0.03s WALL ( 75 calls)
|
||||
regterg : 4.46s CPU 5.63s WALL ( 37 calls)
|
||||
|
||||
Called by sum_band:
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 4.29s CPU 5.50s WALL ( 125 calls)
|
||||
g_psi : 0.03s CPU 0.02s WALL ( 87 calls)
|
||||
rdiaghg : 0.02s CPU 0.02s WALL ( 112 calls)
|
||||
|
||||
Called by h_psi:
|
||||
h_psi:pot : 4.24s CPU 5.42s WALL ( 125 calls)
|
||||
h_psi:calbec : 0.08s CPU 0.10s WALL ( 125 calls)
|
||||
vloc_psi : 4.15s CPU 5.31s WALL ( 125 calls)
|
||||
add_vuspsi : 0.01s CPU 0.01s WALL ( 125 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.12s CPU 0.17s WALL ( 299 calls)
|
||||
fft : 5.58s CPU 7.29s WALL ( 404 calls)
|
||||
ffts : 0.44s CPU 0.66s WALL ( 37 calls)
|
||||
fftw : 4.18s CPU 5.47s WALL ( 560 calls)
|
||||
fftc : 0.58s CPU 0.81s WALL ( 176 calls)
|
||||
fftcw : 0.18s CPU 0.29s WALL ( 88 calls)
|
||||
|
||||
Parallel routines
|
||||
fft_scatt_xy : 1.46s CPU 1.97s WALL ( 1265 calls)
|
||||
fft_scatt_yz : 3.80s CPU 5.35s WALL ( 1265 calls)
|
||||
|
||||
EXX routines
|
||||
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
exxinit : 0.08s CPU 0.10s WALL ( 11 calls)
|
||||
vexx : 0.99s CPU 1.36s WALL ( 11 calls)
|
||||
matcalc : 0.04s CPU 0.07s WALL ( 158 calls)
|
||||
aceupdate : 0.00s CPU 0.00s WALL ( 11 calls)
|
||||
vexxace : 0.04s CPU 0.09s WALL ( 126 calls)
|
||||
aceinit : 1.00s CPU 1.37s WALL ( 11 calls)
|
||||
|
||||
PWSCF : 18.62s CPU 23.72s WALL
|
||||
|
||||
|
||||
This run was terminated on: 22: 6:34 22Jan2018
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -0,0 +1,28 @@
|
|||
&CONTROL
|
||||
calculation = 'scf' ,
|
||||
tprnfor = .true.
|
||||
tstress = .false.
|
||||
/
|
||||
&SYSTEM
|
||||
ibrav = 1,
|
||||
celldm(1) = 12.0,
|
||||
nat = 1,
|
||||
ntyp = 1,
|
||||
ecutwfc = 80,
|
||||
ecutfock=160,
|
||||
input_dft = 'X3LYP'
|
||||
nspin = 2
|
||||
starting_magnetization(1) = 0.2,
|
||||
nbnd = 4
|
||||
tot_magnetization = 2.0
|
||||
exxdiv_treatment = 'gygi-baldereschi'
|
||||
x_gamma_extrapolation = .TRUE.
|
||||
/
|
||||
&ELECTRONS
|
||||
conv_thr = 0.5d-3
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
O 16.0 O.blyp-mt.UPF
|
||||
ATOMIC_POSITIONS angstrom
|
||||
O 0.1 0.2 0.3
|
||||
K_POINTS gamma
|
||||
|
|
@ -0,0 +1,27 @@
|
|||
&control
|
||||
calculation = 'relax',
|
||||
/
|
||||
&system
|
||||
ibrav = 1,
|
||||
celldm(1) = 12.0,
|
||||
nat = 3,
|
||||
ntyp = 2,
|
||||
nbnd = 4,
|
||||
ecutwfc = 80,
|
||||
ecutfock=160,
|
||||
input_dft = 'X3LYP'
|
||||
exxdiv_treatment = 'gygi-baldereschi'
|
||||
x_gamma_extrapolation = .TRUE.
|
||||
/
|
||||
&electrons
|
||||
/
|
||||
&ions
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
O 16.0d0 O.blyp-mt.UPF
|
||||
H 1.00d0 H.blyp-vbc.UPF
|
||||
ATOMIC_POSITIONS (bohr)
|
||||
O 0.0099 0.0099 0.0000
|
||||
H 1.8325 -0.2243 -0.0001
|
||||
H -0.2243 1.8325 0.0002
|
||||
K_POINTS gamma
|
||||
Loading…
Reference in New Issue