mirror of https://gitlab.com/QEF/q-e.git
Change in post-processing superconductivity
The distance with respect to the Fermi level was not taken into account when writing on files the superconducting gaps on the Fermi surface. Issue raised by Miao Gao and solved by R. Margine and S. Ponce.
This commit is contained in:
Samuel Ponce
parent
827af3b2b1
commit
df83585b3a
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@ -2074,8 +2074,8 @@
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USE io_epw, ONLY : iufilgap
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USE io_files, ONLY : prefix
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USE epwcom, ONLY : fsthick
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USE eliashbergcom, ONLY : estemp, Agap, nkfs, nbndfs, ef0, ekfs
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USE constants_epw, ONLY : kelvin2eV, zero
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USE eliashbergcom, ONLY : estemp, Agap, nkfs, nbndfs, ef0, ekfs, w0g
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USE constants_epw, ONLY : kelvin2eV, zero, eps5
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!
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IMPLICIT NONE
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!
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@ -2099,8 +2099,6 @@
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!! Step size in nbin
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REAL(DP) :: delta_max
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!! Max value of superconducting gap
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REAL(DP) :: sigma
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!! Variable for smearing
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REAL(DP) :: weight
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!! Variable for weight
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REAL(DP), ALLOCATABLE :: delta_k_bin(:)
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@ -2110,8 +2108,8 @@
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!
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temp = estemp(itemp) / kelvin2eV
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!
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delta_max = 1.25d0 * maxval(Agap(:,:,itemp))
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nbin = int(delta_max/(0.005d0/1000.d0))
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delta_max = 1.1d0 * maxval(Agap(:,:,itemp))
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nbin = NINT(delta_max / eps5) + 1
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dbin = delta_max / dble(nbin)
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IF ( .not. ALLOCATED(delta_k_bin) ) ALLOCATE( delta_k_bin(nbin) )
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delta_k_bin(:) = zero
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@ -2119,11 +2117,9 @@
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DO ik = 1, nkfs
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DO ibnd = 1, nbndfs
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IF ( abs( ekfs(ibnd,ik) - ef0 ) .lt. fsthick ) THEN
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DO ibin = 1, nbin
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sigma = 1.d0 * dbin
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weight = w0gauss( ( Agap(ibnd,ik,itemp) - dble(ibin) * dbin) / sigma, 0 ) / sigma
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delta_k_bin(ibin) = delta_k_bin(ibin) + weight
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ENDDO
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ibin = nint( Agap(ibnd,ik,itemp) / dbin ) + 1
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weight = w0g(ibnd,ik)
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delta_k_bin(ibin) = delta_k_bin(ibin) + weight
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ENDIF
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ENDDO
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ENDDO
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@ -1423,7 +1423,7 @@
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degaussw, nkf1, nkf2, nkf3
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USE eliashbergcom, ONLY : nkfs, nbndfs, g2, ixkqf, ixqfs, nqfs, w0g, ekfs, ef0, dosef, wsph, &
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wkfs, dwsph, a2f_iso, ixkff
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USE constants_epw, ONLY : ryd2ev
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USE constants_epw, ONLY : ryd2ev, eps2, zero, eps16
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USE io_global, ONLY : ionode_id
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USE mp_global, ONLY : inter_pool_comm, my_pool_id, npool
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USE mp_world, ONLY : mpime
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@ -1599,23 +1599,25 @@
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IF ( ALLOCATED(a2f) ) DEALLOCATE( a2f )
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IF ( ALLOCATED(a2f_modeproj) ) DEALLOCATE( a2f_modeproj )
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!
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nbink = int( 1.25d0 * maxval(lambda_k(:,:)) / 0.005d0 )
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dbink = 1.25d0 * maxval(lambda_k(:,:)) / dble(nbink)
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nbink = NINT( 1.1d0 * MAXVAL(lambda_k(:,:)) / eps2 ) + 1
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dbink = 1.1d0 * MAXVAL(lambda_k(:,:)) / DBLE(nbink)
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!
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IF ( .not. ALLOCATED(lambda_k_bin) ) ALLOCATE ( lambda_k_bin(nbink) )
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lambda_k_bin(:) = 0.d0
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lambda_k_bin(:) = zero
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!
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!SP : Should be initialized
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nbin = 0
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dbin = 0.0_DP
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dbin = zero
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!
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IF ( iverbosity == 2 ) THEN
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nbin = int( 1.25d0 * maxval(lambda_max(:)) / 0.005d0 )
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dbin = 1.25d0 * maxval(lambda_max(:)) / dble(nbin)
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IF ( .not. ALLOCATED(lambda_pairs) ) ALLOCATE ( lambda_pairs(nbin) )
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lambda_pairs(:) = 0.d0
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nbin = nint( 1.1d0 * MAXVAL(lambda_max(:)) / eps2 ) + 1
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dbin = 1.1d0 * MAXVAL(lambda_max(:)) / dble(nbin)
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IF ( .not. ALLOCATED(lambda_pairs) ) ALLOCATE ( lambda_pairs(nbin) )
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lambda_pairs(:) = zero
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ENDIF
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!
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WRITE(stdout,'(5x,a13,f21.7,a18,f21.7)') 'lambda_max = ', maxval(lambda_max(:)), ' lambda_k_max = ', maxval(lambda_k(:,:))
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WRITE(stdout,'(5x,a13,f21.7,a18,f21.7)') 'lambda_max = ', maxval(lambda_max(:)), &
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' lambda_k_max = ', maxval(lambda_k(:,:))
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WRITE(stdout,'(a)') ' '
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!
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lambda_k(:,:) = 0.d0
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@ -1631,20 +1633,16 @@
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CALL lambdar_aniso_ver1( ik, iq, ibnd, jbnd, 0.d0, lambda_eph )
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lambda_k(ik,ibnd) = lambda_k(ik,ibnd) + weight * lambda_eph
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IF ( iverbosity == 2 ) THEN
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DO ibin = 1, nbin
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sigma = 1.d0 * dbin
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weight = w0gauss( ( lambda_eph - dble(ibin) * dbin ) / sigma, 0 ) / sigma
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lambda_pairs(ibin) = lambda_pairs(ibin) + weight
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ENDDO
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ibin = NINT( lambda_eph / dbin ) + 1
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weight = w0g(ibnd,ik) * w0g(jbnd,ixkqf(ik,iq0))
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lambda_pairs(ibin) = lambda_pairs(ibin) + weight
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ENDIF
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ENDIF
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ENDDO ! jbnd
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ENDDO ! iq
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DO ibin = 1, nbink
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sigma = 1.d0 * dbink
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weight = w0gauss( ( lambda_k(ik,ibnd) - dble(ibin) * dbink ) / sigma, 0 ) / sigma
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lambda_k_bin(ibin) = lambda_k_bin(ibin) + weight
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ENDDO
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ibin = NINT( lambda_k(ik,ibnd) / dbink ) + 1
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weight = w0g(ibnd,ik)
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lambda_k_bin(ibin) = lambda_k_bin(ibin) + weight
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ENDIF
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ENDDO ! ibnd
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ENDDO ! ik
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@ -1676,7 +1674,7 @@
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OPEN(unit = iufillambda, file = TRIM(prefix)//".lambda_k_pairs", form = 'formatted')
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WRITE(iufillambda,'(a12,a30)') '# lambda_nk',' \rho(lambda_nk) scaled to 1'
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DO ibin = 1, nbink
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WRITE(iufillambda,'(2f21.7)') dbink*dble(ibin), lambda_k_bin(ibin)/maxval(lambda_k_bin(:))
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WRITE(iufillambda,'(2f21.7)') dbink*dble(ibin), lambda_k_bin(ibin)/MAXVAL(lambda_k_bin(:))
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ENDDO
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CLOSE(iufillambda)
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!
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@ -1761,9 +1759,4 @@
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!
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END SUBROUTINE evaluate_a2f_lambda
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!
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!
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END MODULE superconductivity_aniso
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@ -52,7 +52,7 @@
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END INTERFACE
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INTERFACE mp_sum
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MODULE PROCEDURE mp_sum_i1, mp_sum_iv, mp_sum_im, mp_sum_it, &
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MODULE PROCEDURE mp_sum_i1, mp_sum_iv, mp_sum_im, mp_sum_it, mp_sum_i4, mp_sum_i5, &
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mp_sum_r1, mp_sum_rv, mp_sum_rm, mp_sum_rt, mp_sum_r4d, &
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mp_sum_c1, mp_sum_cv, mp_sum_cm, mp_sum_ct, mp_sum_c4d, &
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mp_sum_c5d, mp_sum_c6d, mp_sum_rmm, mp_sum_cmm, mp_sum_r5d, &
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@ -1391,6 +1391,33 @@
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#endif
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END SUBROUTINE mp_sum_it
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!------------------------------------------------------------------------------!
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SUBROUTINE mp_sum_i4(msg,gid)
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IMPLICIT NONE
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INTEGER, INTENT (INOUT) :: msg(:,:,:,:)
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INTEGER, INTENT (IN) :: gid
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#if defined(__MPI)
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INTEGER :: msglen
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msglen = size(msg)
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CALL reduce_base_integer( msglen, msg, gid, -1 )
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#endif
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END SUBROUTINE mp_sum_i4
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!------------------------------------------------------------------------------!
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SUBROUTINE mp_sum_i5(msg,gid)
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IMPLICIT NONE
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INTEGER, INTENT (INOUT) :: msg(:,:,:,:,:)
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INTEGER, INTENT (IN) :: gid
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#if defined(__MPI)
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INTEGER :: msglen
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msglen = size(msg)
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CALL reduce_base_integer( msglen, msg, gid, -1 )
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#endif
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END SUBROUTINE mp_sum_i5
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!------------------------------------------------------------------------------!
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SUBROUTINE mp_sum_r1(msg,gid)
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@ -27,7 +27,7 @@
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Comput. Phys. Commun. 209, 116 (2016)
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Program EPW v.5.0.0 starts on 17Oct2018 at 11:12:23
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Program EPW v.5.1.0 starts on 2Apr2019 at 14:20: 5
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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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@ -65,9 +65,6 @@
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number of atomic types = 2
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kinetic-energy cut-off = 40.0000 Ry
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charge density cut-off = 160.0000 Ry
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convergence threshold = 0.0E+00
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beta = 0.0000
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number of iterations used = 0
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Exchange-correlation = PZ ( 1 1 0 0 0 0)
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@ -90,9 +87,9 @@
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Cartesian axes
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site n. atom mass positions (a_0 units)
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1 Mg 24.3071 tau( 1) = ( 0.00000 0.00000 0.00000 )
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2 B 10.8119 tau( 2) = ( -0.00000 0.57735 0.57103 )
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3 B 10.8119 tau( 3) = ( 0.50000 0.28868 0.57103 )
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1 Mg 24.3050 tau( 1) = ( 0.00000 0.00000 0.00000 )
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2 B 10.8110 tau( 2) = ( -0.00000 0.57735 0.57103 )
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3 B 10.8110 tau( 3) = ( 0.50000 0.28868 0.57103 )
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25 Sym.Ops. (with q -> -q+G )
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@ -129,8 +126,8 @@
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k( 27) = ( 0.6666667 1.1547005 0.5837357), wk = 0.0740741
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PseudoPot. # 1 for Mg read from file:
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./Mg.pz-n-vbc.UPF
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MD5 check sum: 51ac066f8f4bf7da60c51ce0af5caf3d
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../../pseudo/Mg.pz-n-vbc.UPF
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MD5 check sum: adf9ca49345680d0fd32b5bc0752f25b
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Pseudo is Norm-conserving + core correction, Zval = 2.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 171 points, 2 beta functions with:
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@ -138,13 +135,13 @@
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l(2) = 1
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PseudoPot. # 2 for B read from file:
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./B.pz-vbc.UPF
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MD5 check sum: b59596b5d63edeea6a2b3a0beace49c5
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../../pseudo/B.pz-vbc.UPF
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MD5 check sum: 57e6d61f6735028425feb5bdf19679fb
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Pseudo is Norm-conserving, Zval = 3.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 157 points, 1 beta functions with:
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l(1) = 0
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EPW : 0.06s CPU 0.06s WALL
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EPW : 0.07s CPU 0.07s WALL
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EPW : 0.11s CPU 0.11s WALL
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@ -250,17 +247,17 @@
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( 0.25000 0.43301 0.66488) : 1.07401
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-------------------------------------------------------------------
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WANNIER : 4.72s CPU 4.73s WALL ( 1 calls)
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WANNIER : 4.69s CPU 4.70s WALL ( 1 calls)
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-------------------------------------------------------------------
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Dipole matrix elements calculated
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Calculating kmap and kgmap
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Progress kmap: ###########################
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Calculating kgmap
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Progress kgmap: ########################################
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kmaps : 0.66s CPU 0.66s WALL ( 1 calls)
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Symmetries of bravais lattice: 24
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kmaps : 0.74s CPU 0.76s WALL ( 1 calls)
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Symmetries of Bravais lattice: 24
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Symmetries of crystal: 24
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@ -431,10 +428,6 @@
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Number of ep-matrix elements per pool : 6300 ~= 49.22 Kb (@ 8 bytes/ DP)
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A selecq.fmt file was found but re-created because selecqread == .false.
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We only need to compute 216 q-points
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Nr. of irreducible k-points on the uniform grid: 28
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@ -447,8 +440,8 @@
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Nr irreducible k-points within the Fermi shell = 28 out of 28
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Progression iq (fine) = 100/ 216
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Progression iq (fine) = 200/ 216
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Fermi level (eV) = 0.766449682995321D+01
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DOS(states/spin/eV/Unit Cell) = 0.913425062108237D+00
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Fermi level (eV) = 0.766449682987715D+01
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DOS(states/spin/eV/Unit Cell) = 0.913425062442885D+00
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Electron smearing (eV) = 0.100000000000000D+00
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Fermi window (eV) = 0.200000000000000D+02
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@ -466,8 +459,8 @@
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Finish reading .freq file
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Fermi level (eV) = 7.6644968300E+00
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DOS(states/spin/eV/Unit Cell) = 9.1342506211E-01
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Fermi level (eV) = 7.6644968299E+00
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DOS(states/spin/eV/Unit Cell) = 9.1342506244E-01
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Electron smearing (eV) = 1.0000000000E-01
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Fermi window (eV) = 2.0000000000E+01
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Nr irreducible k-points within the Fermi shell = 28 out of 28
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@ -488,7 +481,7 @@
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Finish reading .ephmat files
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lambda_max = 126.3632786 lambda_k_max = 3.2077041
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lambda_max = 126.3632787 lambda_k_max = 3.2077041
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Electron-phonon coupling strength = 0.8715788
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@ -505,51 +498,51 @@
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Size of allocated memory per pool : ~= 0.1503 Gb
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iter = 1 relerr = 2.3226492869E+00 abserr = 3.7868513587E-03 Znormi(1) = 1.8425204689E+00 Deltai(1) = 5.1023202661E-03
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iter = 2 relerr = 1.0382603316E-01 abserr = 1.7988573573E-04 Znormi(1) = 1.8384556113E+00 Deltai(1) = 5.7837080986E-03
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iter = 3 relerr = 1.1297818870E-01 abserr = 2.1742639752E-04 Znormi(1) = 1.8328771910E+00 Deltai(1) = 6.5988531244E-03
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iter = 4 relerr = 5.8057795346E-02 abserr = 1.1861891474E-04 Znormi(1) = 1.8301075444E+00 Deltai(1) = 6.9874927954E-03
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iter = 5 relerr = 1.2326147244E-01 abserr = 2.8723921772E-04 Znormi(1) = 1.8231761313E+00 Deltai(1) = 7.8813439967E-03
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iter = 6 relerr = 3.4567302238E-02 abserr = 8.3423187451E-05 Znormi(1) = 1.8212407163E+00 Deltai(1) = 8.1187946175E-03
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iter = 7 relerr = 6.0357211069E-03 abserr = 1.4649424202E-05 Znormi(1) = 1.8210144597E+00 Deltai(1) = 8.1526876799E-03
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iter = 1 relerr = 2.3226492868E+00 abserr = 3.7868513576E-03 Znormi(1) = 1.8425204688E+00 Deltai(1) = 5.1023202661E-03
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iter = 2 relerr = 1.0382603327E-01 abserr = 1.7988573589E-04 Znormi(1) = 1.8384556112E+00 Deltai(1) = 5.7837080994E-03
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iter = 3 relerr = 1.1297818883E-01 abserr = 2.1742639777E-04 Znormi(1) = 1.8328771909E+00 Deltai(1) = 6.5988531261E-03
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iter = 4 relerr = 5.8057795415E-02 abserr = 1.1861891489E-04 Znormi(1) = 1.8301075444E+00 Deltai(1) = 6.9874927977E-03
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iter = 5 relerr = 1.2326147270E-01 abserr = 2.8723921843E-04 Znormi(1) = 1.8231761313E+00 Deltai(1) = 7.8813440013E-03
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iter = 6 relerr = 3.4567302130E-02 abserr = 8.3423187212E-05 Znormi(1) = 1.8212407162E+00 Deltai(1) = 8.1187946214E-03
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iter = 7 relerr = 6.0357210983E-03 abserr = 1.4649424186E-05 Znormi(1) = 1.8210144596E+00 Deltai(1) = 8.1526876837E-03
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Convergence was reached in nsiter = 7
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iaxis_imag : 40.20s CPU 40.24s WALL ( 1 calls)
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iaxis_imag : 40.14s CPU 40.17s WALL ( 1 calls)
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Pade approximant of anisotropic Eliashberg equations from imaginary-axis to real-axis
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Cutoff frequency wscut = 0.5000
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pade = 56 error = 1.2540704181E+00 Re[Znorm(1)] = 1.6760048406E+00 Re[Delta(1)] = 7.5379702197E-03
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raxis_pade : 0.17s CPU 0.18s WALL ( 1 calls)
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pade = 56 error = 1.3492023744E+00 Re[Znorm(1)] = 1.6759787082E+00 Re[Delta(1)] = 7.5379615438E-03
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raxis_pade : 0.16s CPU 0.16s WALL ( 1 calls)
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itemp = 1 total cpu time : 40.42 secs
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itemp = 1 total cpu time : 40.33 secs
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Unfolding on the coarse grid
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elphon_wrap : 45.89s CPU 46.46s WALL ( 1 calls)
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elphon_wrap : 46.97s CPU 47.68s WALL ( 1 calls)
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INITIALIZATION:
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set_drhoc : 0.38s CPU 0.38s WALL ( 28 calls)
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init_vloc : 0.04s CPU 0.04s WALL ( 29 calls)
|
||||
init_us_1 : 0.13s CPU 0.13s WALL ( 29 calls)
|
||||
set_drhoc : 0.38s CPU 0.39s WALL ( 28 calls)
|
||||
init_vloc : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
init_us_1 : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
|
||||
|
||||
Electron-Phonon interpolation
|
||||
ephwann : 0.71s CPU 0.74s WALL ( 1 calls)
|
||||
ep-interp : 0.54s CPU 0.57s WALL ( 216 calls)
|
||||
ephwann : 0.70s CPU 0.74s WALL ( 1 calls)
|
||||
ep-interp : 0.55s CPU 0.57s WALL ( 216 calls)
|
||||
|
||||
Ham: step 1 : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
Ham: step 2 : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
ep: step 1 : 0.00s CPU 0.00s WALL ( 243 calls)
|
||||
ep: step 2 : 0.04s CPU 0.04s WALL ( 243 calls)
|
||||
DynW2B : 0.01s CPU 0.01s WALL ( 216 calls)
|
||||
HamW2B : 0.09s CPU 0.09s WALL ( 12584 calls)
|
||||
ephW2Bp : 0.08s CPU 0.09s WALL ( 216 calls)
|
||||
HamW2B : 0.09s CPU 0.09s WALL ( 12152 calls)
|
||||
ephW2Bp : 0.08s CPU 0.08s WALL ( 216 calls)
|
||||
|
||||
ELIASHBERG : 104.63s CPU 104.67s WALL ( 1 calls)
|
||||
ELIASHBERG : 105.19s CPU 105.24s WALL ( 1 calls)
|
||||
|
||||
Total program execution
|
||||
EPW : 2m36.05s CPU 2m36.72s WALL
|
||||
EPW : 2m37.66s CPU 2m38.47s WALL
|
||||
|
||||
|
||||
Please consider citing:
|
||||
|
|
|
|||
|
|
@ -27,7 +27,7 @@
|
|||
Comput. Phys. Commun. 209, 116 (2016)
|
||||
|
||||
|
||||
Program EPW v.5.0.0 starts on 17Oct2018 at 11:10:25
|
||||
Program EPW v.5.1.0 starts on 2Apr2019 at 14:18: 6
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
|
|
@ -65,9 +65,6 @@
|
|||
number of atomic types = 2
|
||||
kinetic-energy cut-off = 40.0000 Ry
|
||||
charge density cut-off = 160.0000 Ry
|
||||
convergence threshold = 0.0E+00
|
||||
beta = 0.0000
|
||||
number of iterations used = 0
|
||||
Exchange-correlation = PZ ( 1 1 0 0 0 0)
|
||||
|
||||
|
||||
|
|
@ -90,9 +87,9 @@
|
|||
Cartesian axes
|
||||
|
||||
site n. atom mass positions (a_0 units)
|
||||
1 Mg 24.3071 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
||||
2 B 10.8119 tau( 2) = ( -0.00000 0.57735 0.57103 )
|
||||
3 B 10.8119 tau( 3) = ( 0.50000 0.28868 0.57103 )
|
||||
1 Mg 24.3050 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
||||
2 B 10.8110 tau( 2) = ( -0.00000 0.57735 0.57103 )
|
||||
3 B 10.8110 tau( 3) = ( 0.50000 0.28868 0.57103 )
|
||||
|
||||
25 Sym.Ops. (with q -> -q+G )
|
||||
|
||||
|
|
@ -129,8 +126,8 @@
|
|||
k( 27) = ( 0.6666667 1.1547005 0.5837357), wk = 0.0740741
|
||||
|
||||
PseudoPot. # 1 for Mg read from file:
|
||||
./Mg.pz-n-vbc.UPF
|
||||
MD5 check sum: 51ac066f8f4bf7da60c51ce0af5caf3d
|
||||
../../pseudo/Mg.pz-n-vbc.UPF
|
||||
MD5 check sum: adf9ca49345680d0fd32b5bc0752f25b
|
||||
Pseudo is Norm-conserving + core correction, Zval = 2.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 171 points, 2 beta functions with:
|
||||
|
|
@ -138,15 +135,15 @@
|
|||
l(2) = 1
|
||||
|
||||
PseudoPot. # 2 for B read from file:
|
||||
./B.pz-vbc.UPF
|
||||
MD5 check sum: b59596b5d63edeea6a2b3a0beace49c5
|
||||
../../pseudo/B.pz-vbc.UPF
|
||||
MD5 check sum: 57e6d61f6735028425feb5bdf19679fb
|
||||
Pseudo is Norm-conserving, Zval = 3.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 157 points, 1 beta functions with:
|
||||
l(1) = 0
|
||||
EPW : 0.05s CPU 0.05s WALL
|
||||
EPW : 0.07s CPU 0.07s WALL
|
||||
|
||||
EPW : 0.10s CPU 0.11s WALL
|
||||
EPW : 0.11s CPU 0.11s WALL
|
||||
|
||||
No wavefunction gauge setting applied
|
||||
-------------------------------------------------------------------
|
||||
|
|
@ -250,17 +247,17 @@
|
|||
( 0.25000 0.43301 0.66488) : 1.07401
|
||||
|
||||
-------------------------------------------------------------------
|
||||
WANNIER : 4.69s CPU 4.69s WALL ( 1 calls)
|
||||
WANNIER : 4.62s CPU 4.65s WALL ( 1 calls)
|
||||
-------------------------------------------------------------------
|
||||
|
||||
Dipole matrix elements calculated
|
||||
|
||||
|
||||
Calculating kmap and kgmap
|
||||
Progress kmap: ###########################
|
||||
Calculating kgmap
|
||||
|
||||
Progress kgmap: ########################################
|
||||
kmaps : 0.65s CPU 0.65s WALL ( 1 calls)
|
||||
Symmetries of bravais lattice: 24
|
||||
kmaps : 0.70s CPU 0.72s WALL ( 1 calls)
|
||||
Symmetries of Bravais lattice: 24
|
||||
Symmetries of crystal: 24
|
||||
|
||||
|
||||
|
|
@ -431,8 +428,6 @@
|
|||
|
||||
|
||||
Number of ep-matrix elements per pool : 6300 ~= 49.22 Kb (@ 8 bytes/ DP)
|
||||
We only need to compute 216 q-points
|
||||
|
||||
|
||||
Nr. of irreducible k-points on the uniform grid: 28
|
||||
|
||||
|
|
@ -445,8 +440,8 @@
|
|||
Nr irreducible k-points within the Fermi shell = 28 out of 28
|
||||
Progression iq (fine) = 100/ 216
|
||||
Progression iq (fine) = 200/ 216
|
||||
Fermi level (eV) = 0.766449682995321D+01
|
||||
DOS(states/spin/eV/Unit Cell) = 0.913425062108237D+00
|
||||
Fermi level (eV) = 0.766449682987715D+01
|
||||
DOS(states/spin/eV/Unit Cell) = 0.913425062442885D+00
|
||||
Electron smearing (eV) = 0.100000000000000D+00
|
||||
Fermi window (eV) = 0.200000000000000D+02
|
||||
|
||||
|
|
@ -464,8 +459,8 @@
|
|||
|
||||
Finish reading .freq file
|
||||
|
||||
Fermi level (eV) = 7.6644968300E+00
|
||||
DOS(states/spin/eV/Unit Cell) = 9.1342506211E-01
|
||||
Fermi level (eV) = 7.6644968299E+00
|
||||
DOS(states/spin/eV/Unit Cell) = 9.1342506244E-01
|
||||
Electron smearing (eV) = 1.0000000000E-01
|
||||
Fermi window (eV) = 2.0000000000E+01
|
||||
Nr irreducible k-points within the Fermi shell = 28 out of 28
|
||||
|
|
@ -486,7 +481,7 @@
|
|||
|
||||
Finish reading .ephmat files
|
||||
|
||||
lambda_max = 126.3632786 lambda_k_max = 3.2077041
|
||||
lambda_max = 126.3632787 lambda_k_max = 3.2077041
|
||||
|
||||
Electron-phonon coupling strength = 0.8715788
|
||||
|
||||
|
|
@ -500,20 +495,20 @@
|
|||
|
||||
Total number of frequency points nsiw ( 1 ) = 62
|
||||
|
||||
iter = 1 error = 2.5322786302E+00 Znormi(1) = 1.8425565148E+00 Deltai(1) = 4.4511260668E-03
|
||||
iter = 2 error = 7.6350592879E-02 Znormi(1) = 1.8420086250E+00 Deltai(1) = 4.6843298938E-03
|
||||
iter = 3 error = 4.5214453230E-02 Znormi(1) = 1.8407880676E+00 Deltai(1) = 4.9302785074E-03
|
||||
iter = 4 error = 3.4114375039E-02 Znormi(1) = 1.8396470531E+00 Deltai(1) = 5.1142664866E-03
|
||||
iter = 5 error = 5.1084767495E-02 Znormi(1) = 1.8380345292E+00 Deltai(1) = 5.3737355714E-03
|
||||
iter = 6 error = 3.1593313222E-02 Znormi(1) = 1.8369970920E+00 Deltai(1) = 5.5352742661E-03
|
||||
iter = 7 error = 3.2735364515E-03 Znormi(1) = 1.8371188436E+00 Deltai(1) = 5.5172615936E-03
|
||||
iter = 1 error = 2.5322786302E+00 Znormi(1) = 1.8425565148E+00 Deltai(1) = 4.4511260663E-03
|
||||
iter = 2 error = 7.6350592879E-02 Znormi(1) = 1.8420086250E+00 Deltai(1) = 4.6843298933E-03
|
||||
iter = 3 error = 4.5214453227E-02 Znormi(1) = 1.8407880676E+00 Deltai(1) = 4.9302785068E-03
|
||||
iter = 4 error = 3.4114375040E-02 Znormi(1) = 1.8396470531E+00 Deltai(1) = 5.1142664860E-03
|
||||
iter = 5 error = 5.1084767499E-02 Znormi(1) = 1.8380345292E+00 Deltai(1) = 5.3737355707E-03
|
||||
iter = 6 error = 3.1593313230E-02 Znormi(1) = 1.8369970920E+00 Deltai(1) = 5.5352742655E-03
|
||||
iter = 7 error = 3.2735364530E-03 Znormi(1) = 1.8371188436E+00 Deltai(1) = 5.5172615930E-03
|
||||
Convergence was reached in nsiter = 7
|
||||
|
||||
iaxis_imag : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
|
||||
Pade approximant of isotropic Eliashberg equations from imaginary-axis to real-axis
|
||||
|
||||
pade = 50 error = 1.3383837700E+00 Re[Znorm(1)] = 1.8387340136E+00 Re[Delta(1)] = 5.5339316344E-03
|
||||
pade = 50 error = 1.3406540098E+00 Re[Znorm(1)] = 1.8386808671E+00 Re[Delta(1)] = 5.5339372998E-03
|
||||
|
||||
raxis_pade : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
|
||||
|
|
@ -522,41 +517,41 @@
|
|||
|
||||
Total number of frequency points nsw = 2000
|
||||
|
||||
iter = 1 error = 1.0679396230E-01 Re[Znorm(1)] = 1.8388939124E+00 Re[Delta(1)] = 5.5362867563E-03
|
||||
iter = 2 error = 1.6731551840E-02 Re[Znorm(1)] = 1.8388939164E+00 Re[Delta(1)] = 5.5362867467E-03
|
||||
iter = 3 error = 9.9244125501E-03 Re[Znorm(1)] = 1.8388939179E+00 Re[Delta(1)] = 5.5362867432E-03
|
||||
iter = 1 error = 1.0626740068E-01 Re[Znorm(1)] = 1.8388939127E+00 Re[Delta(1)] = 5.5362867549E-03
|
||||
iter = 2 error = 1.6520911174E-02 Re[Znorm(1)] = 1.8388939165E+00 Re[Delta(1)] = 5.5362867458E-03
|
||||
iter = 3 error = 9.7445084331E-03 Re[Znorm(1)] = 1.8388939179E+00 Re[Delta(1)] = 5.5362867426E-03
|
||||
Convergence was reached in nsiter = 3
|
||||
|
||||
raxis_acon : 1.27s CPU 1.27s WALL ( 1 calls)
|
||||
raxis_acon : 1.34s CPU 1.34s WALL ( 1 calls)
|
||||
|
||||
itemp = 1 total cpu time : 1.3 secs
|
||||
itemp = 1 total cpu time : 1.4 secs
|
||||
|
||||
Unfolding on the coarse grid
|
||||
elphon_wrap : 46.19s CPU 46.87s WALL ( 1 calls)
|
||||
elphon_wrap : 46.20s CPU 46.89s WALL ( 1 calls)
|
||||
|
||||
INITIALIZATION:
|
||||
|
||||
set_drhoc : 0.38s CPU 0.38s WALL ( 28 calls)
|
||||
init_vloc : 0.04s CPU 0.04s WALL ( 29 calls)
|
||||
init_us_1 : 0.13s CPU 0.13s WALL ( 29 calls)
|
||||
init_vloc : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
init_us_1 : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
|
||||
|
||||
Electron-Phonon interpolation
|
||||
ephwann : 0.70s CPU 0.74s WALL ( 1 calls)
|
||||
ep-interp : 0.55s CPU 0.57s WALL ( 216 calls)
|
||||
ephwann : 0.71s CPU 0.73s WALL ( 1 calls)
|
||||
ep-interp : 0.56s CPU 0.57s WALL ( 216 calls)
|
||||
|
||||
Ham: step 1 : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
Ham: step 2 : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
ep: step 1 : 0.00s CPU 0.00s WALL ( 243 calls)
|
||||
ep: step 2 : 0.04s CPU 0.04s WALL ( 243 calls)
|
||||
DynW2B : 0.01s CPU 0.01s WALL ( 216 calls)
|
||||
HamW2B : 0.09s CPU 0.09s WALL ( 12584 calls)
|
||||
HamW2B : 0.09s CPU 0.09s WALL ( 12152 calls)
|
||||
ephW2Bp : 0.08s CPU 0.09s WALL ( 216 calls)
|
||||
|
||||
ELIASHBERG : 65.56s CPU 65.58s WALL ( 1 calls)
|
||||
ELIASHBERG : 66.16s CPU 66.17s WALL ( 1 calls)
|
||||
|
||||
Total program execution
|
||||
EPW : 1m57.24s CPU 1m57.99s WALL
|
||||
EPW : 1m57.80s CPU 1m58.56s WALL
|
||||
|
||||
|
||||
Please consider citing:
|
||||
|
|
|
|||
Loading…
Reference in New Issue