[Pw_forum] GaAs surface with fractional charges H Zval=1.25, very large estimated scf accuracy
Magdalena Birowska
magda.birowska at gmail.com
Thu May 10 12:57:06 CEST 2012
Dear All,
I am trying to relax a surface slab of GaAs which has 72 atoms.
I found strange behaviour of first cycle of scf convergence.
The estimated scf convergence is huge. I terminated Ga surface using
fractional charges
H=1.25, which I downloaded from the quantum espresso official website.
When I use H=1, I don't see such a behaviour.
Can anyone kindly suggest the possible source of error on my part.
First cycle of SCF convergence:
estimated scf accuracy < 3906.28215610 Ry
estimated scf accuracy < 39347.40892210 Ry
estimated scf accuracy < 18170.90673442 Ry
estimated scf accuracy < 15951.19730682 Ry
estimated scf accuracy < 15662.52132268 Ry
estimated scf accuracy < 12286.77018220 Ry
estimated scf accuracy < 12233.77236956 Ry
estimated scf accuracy < 11694.83354422 Ry
estimated scf accuracy < 15271.15048386 Ry
estimated scf accuracy < 15566.68838647 Ry
estimated scf accuracy < 47265.52643459 Ry
estimated scf accuracy < 22511.42062539 Ry
estimated scf accuracy < 24008.31787289 Ry
estimated scf accuracy < 12935.76752149 Ry
estimated scf accuracy < 16811.33660587 Ry
estimated scf accuracy < 10992.92010369 Ry
estimated scf accuracy < 4144.02105761 Ry
estimated scf accuracy < 30138.05735660 Ry
estimated scf accuracy < 10240.01360270 Ry
estimated scf accuracy < 16789.80502995 Ry
estimated scf accuracy < 6254.96875173 Ry
estimated scf accuracy < 5678.83239125 Ry
estimated scf accuracy < 5653.94732457 Ry
estimated scf accuracy < 4634.85427954 Ry
estimated scf accuracy < 4748.33851037 Ry
estimated scf accuracy < 4570.74005737 Ry
estimated scf accuracy < 2807.69984889 Ry
estimated scf accuracy < 5304.65877872 Ry
estimated scf accuracy < 2066.38501462 Ry
estimated scf accuracy < 17495.61285271 Ry
estimated scf accuracy < 18676.38196709 Ry
estimated scf accuracy < 10884.14492461 Ry
estimated scf accuracy < 17200.92388789 Ry
estimated scf accuracy < 1160.48758157 Ry
estimated scf accuracy < 1080.24247591 Ry
estimated scf accuracy < 399.14797137 Ry
estimated scf accuracy < 122.19296219 Ry
estimated scf accuracy < 99.50315590 Ry
estimated scf accuracy < 55.04456371 Ry
estimated scf accuracy < 9.17378773 Ry
estimated scf accuracy < 1.52941820 Ry
estimated scf accuracy < 4.24567233 Ry
estimated scf accuracy < 31.40572065 Ry
estimated scf accuracy < 0.15173499 Ry
estimated scf accuracy < 0.25128323 Ry
estimated scf accuracy < 0.08254494 Ry
estimated scf accuracy < 0.04825066 Ry
estimated scf accuracy < 0.02330525 Ry
estimated scf accuracy < 0.01482943 Ry
estimated scf accuracy < 0.00395579 Ry
estimated scf accuracy < 0.00021627 Ry
estimated scf accuracy < 0.00002718 Ry
estimated scf accuracy < 0.00001596 Ry
estimated scf accuracy < 0.00000423 Ry
estimated scf accuracy < 0.00000096 Ry
estimated scf accuracy < 0.00000049 Ry
estimated scf accuracy < 0.00000040 Ry
estimated scf accuracy < 0.00000004 Ry
estimated scf accuracy < 8.2E-09 Ry
My input file:
&CONTROL
calculation = "relax" ,
restart_mode = 'from_scratch' ,
outdir='/tmp/GaAs/' ,
pseudo_dir = './' ,
prefix='GaAs'
disk_io = 'default' ,
! verbosity = 'default' ,
tstress = .true. ,
tprnfor = .true. ,
nstep = 200 ,
etot_conv_thr = 1.0E-5 ,
forc_conv_thr = 1.0D-6 ,
! iprint = 3 ,
max_seconds = 6000000 ,
dt = 1000000 ,
/
&SYSTEM
ibrav = 0 ,
celldm(1) =7.383383939,
! B = 3.70971016 ,
! C = 3.70971016 ,
! cosAB = 0.49517470 ,
! cosAC = 0.49517470 ,
! cosBC = 0.49517470 ,
nat = 72 ,
ntyp = 3 ,
ecutwfc = 40.0 ,
!ecutrho = 320.0 ,
occupations = 'smearing' ,
smearing = 'fd' ,
degauss = 0.005 ,
!nspin = 2 ,
lda_plus_u = .false. ,
!celldm(1) = 3.907118519,
!celldm(3) = 10.D0,
/
&ELECTRONS
electron_maxstep = 700 ,
conv_thr = 1.0d-8 ,
diagonalization = 'cg' ,
/
&IONS
bfgs_ndim =3,
pot_extrapolation='atomic',
/
&CELL
cell_dynamics = 'damp-w' ,
press = 0.00 ,
! wmass = 0.00700000 ,
cell_dofree = 'xyz' ,
/
CELL_PARAMETERS cubic
2.00000 0.000000 0.000000
0.00000 2.000000 0.000000
0.00000 0.000000 10.00000
ATOMIC_SPECIES
Ga 69.723 Ga.rrkj3.UPF
As 74.922 As.rrkj3.UPF
H 1.00794 H-1.25.UPF
ATOMIC_POSITIONS {alat}
Ga 0.00000050 -0.00000025 0.00682815
Ga 0.49999874 0.49924596 0.70857798
As 0.50000024 0.00000000 0.35277077
As -0.00000050 0.49920484 1.06302457
Ga -0.00000075 1.00000049 0.00921110
Ga 0.50000024 1.50075426 0.70857948
As 0.49999949 1.00000074 0.35474173
As -0.00000050 1.50079488 1.06302507
Ga 0.00000000 0.00000050 1.42032605
Ga 0.49999974 0.50287293 2.12975309
As 0.49999999 0.00000025 1.77702420
As 0.00000000 0.50483913 2.48497829
Ga -0.00000025 0.99999948 1.41672691
Ga 0.49999949 1.49712679 2.12975209
As 0.49999974 0.99999923 1.77125600
As 0.00000000 1.49516135 2.48497904
Ga 0.00000025 -0.00000176 2.83068972
Ga 0.49999774 0.48620728 3.55158193
As 0.49999999 -0.00000125 3.18153191
As -0.00000075 0.47707341 3.90604332
Ga -0.00000050 0.99999798 2.85092365
Ga 0.49999849 1.51379294 3.55158244
As 0.50000100 0.99999923 3.21014318
As 0.00000000 1.52292731 3.90604307
Ga 0.00000000 0.00000025 4.30422216
Ga 0.49999974 0.55140319 4.97156294
As 0.49999974 0.00000075 4.67996164
As 0.00000000 0.69861686 5.30991586
Ga 0.00000000 0.99999948 4.21931590
Ga 0.49999949 1.44859754 4.97156219
As 0.50000024 1.00000024 4.55459604
As 0.00000000 1.30138387 5.30991436
H 0.00000025 0.29006390 -0.24872539
H 0.00000000 -0.29006290 -0.24872389
H -0.00000075 1.29045005 -0.24574939
H -0.00000075 0.70954892 -0.24574989
Ga 1.00000050 -0.00000025 0.00682815
Ga 1.49999874 0.49924596 0.70857798
As 1.50000024 0.00000000 0.35277077
As 0.99999950 0.49920484 1.06302457
Ga 0.99999925 1.00000049 0.00921110
Ga 1.50000024 1.50075426 0.70857948
As 1.49999949 1.00000074 0.35474173
As 0.99999950 1.50079488 1.06302507
Ga 1.00000000 0.00000050 1.42032605
Ga 1.49999974 0.50287293 2.12975309
As 1.49999999 0.00000025 1.77702420
As 1.00000000 0.50483913 2.48497829
Ga 0.99999975 0.99999948 1.41672691
Ga 1.49999949 1.49712679 2.12975209
As 1.49999974 0.99999923 1.77125600
As 1.00000000 1.49516135 2.48497904
Ga 1.00000025 -0.00000176 2.83068972
Ga 1.49999774 0.48620728 3.55158193
As 1.49999999 -0.00000125 3.18153191
As 0.99999925 0.47707341 3.90604332
Ga 0.99999950 0.99999798 2.85092365
Ga 1.49999849 1.51379294 3.55158244
As 1.50000100 0.99999923 3.21014318
As 1.00000000 1.52292731 3.90604307
Ga 1.00000000 0.00000025 4.30422216
Ga 1.49999974 0.55140319 4.97156294
As 1.49999974 0.00000075 4.67996164
As 1.00000000 0.69861686 5.30991586
Ga 1.00000000 0.99999948 4.21931590
Ga 1.49999949 1.44859754 4.97156219
As 1.50000024 1.00000024 4.55459604
As 1.00000000 1.30138387 5.30991436
H 1.00000025 0.29006390 -0.24872539
H 1.00000000 -0.29006290 -0.24872389
H 0.99999925 1.29045005 -0.24574939
H 0.99999925 0.70954892 -0.24574989
K_POINTS automatic
4 4 1 0 0 0
Best regards
Magdalena Birowska
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