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

Cosmetic changes.

This commit is contained in:
Samuel Ponce 2019-10-07 12:05:45 +01:00
parent 26739854ff
commit d99bbdff6f
3 changed files with 14 additions and 14 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

6
EPW/src/transport_iter.f90
View File

@ -247,6 +247,10 @@
ENDDO ENDDO
! !
! We now do SERTA with and without k-point symmetries ! We now do SERTA with and without k-point symmetries
WRITE(stdout, '(5x,a)') ' '
WRITE(stdout, '(5x,a)') REPEAT('=',93)
WRITE(stdout, '(5x,"BTE in the self-energy relaxation time approximation (SERTA)")')
WRITE(stdout, '(5x,a)') REPEAT('=',93)
max_mob(:) = zero max_mob(:) = zero
! K-point symmetry. ! K-point symmetry.
IF (mp_mesh_k) THEN IF (mp_mesh_k) THEN
@ -283,7 +287,7 @@
WRITE(stdout, '(5x,a/)') REPEAT('=',93) WRITE(stdout, '(5x,a/)') REPEAT('=',93)
! !
DO WHILE(MAXVAL(error) > eps6) DO WHILE(MAXVAL(error) > eps6)
WRITE(stdout, '(/5x,"Iteration number:", i10," "/)') iter WRITE(stdout, '(5x,"Iteration number:", i10)') iter
! !
IF (iter > mob_maxiter) THEN IF (iter > mob_maxiter) THEN
WRITE(stdout, '(5x,a)') REPEAT('=',93) WRITE(stdout, '(5x,a)') REPEAT('=',93)

18
test-suite/epw_mob_polar/epw2.in
View File

@ -15,23 +15,22 @@
epwread = .true. epwread = .true.
scattering = .true. scattering = .true.
scattering_serta = .true. iterative_bte = .true.
mob_maxiter = 200
broyden_beta= 1.0
int_mob = .false. int_mob = .false.
carrier = .true. carrier = .true.
ncarrier = -1E13 ncarrier = -1E13
mp_mesh_k = .true. mp_mesh_k = .true.
iterative_bte = .true.
epmatkqread = .false.
mob_maxiter = 200
broyden_beta= 1.0
nstemp = 2
tempsmin = 100
tempsmax = 300
restart = .true. restart = .true.
restart_freq = 50 restart_freq = 50
selecqread = .false. selecqread = .false.
epmatkqread = .false.
nstemp = 2
tempsmin = 100
tempsmax = 300
lpolar = .true. lpolar = .true.
etf_mem = 1 etf_mem = 1
@ -72,7 +71,6 @@
a2f = .false. a2f = .false.
fsthick = 0.4 ! eV fsthick = 0.4 ! eV
eptemp = 1 ! K
degaussw = 0.00 ! eV degaussw = 0.00 ! eV
efermi_read = .true efermi_read = .true

4
test-suite/epw_mob_polar/epw3.in
View File

@ -15,12 +15,11 @@
epwread = .true. epwread = .true.
scattering = .true. scattering = .true.
scattering_serta = .true. iterative_bte = .true.
int_mob = .false. int_mob = .false.
carrier = .true. carrier = .true.
ncarrier = 1E13 ncarrier = 1E13
mp_mesh_k = .true. mp_mesh_k = .true.
iterative_bte = .true.
epmatkqread = .false. epmatkqread = .false.
mob_maxiter = 200 mob_maxiter = 200
broyden_beta= 1.0 broyden_beta= 1.0
@ -72,7 +71,6 @@
a2f = .false. a2f = .false.
fsthick = 0.4 ! eV fsthick = 0.4 ! eV
eptemp = 1 ! K
degaussw = 0.00 ! eV degaussw = 0.00 ! eV
efermi_read = .true efermi_read = .true