[Pw_forum] GaAs surface with fractional charges H Zval=1.25, very large estimated scf accuracy
Giuseppe Mattioli
giuseppe.mattioli at ism.cnr.it
Thu May 10 13:45:36 CEST 2012
Dear Magdalena
Why do you suspect that your calculation has something wrong if it reaches convergence in a not
unusually large number of scf steps? How does the second bfgs step, starting from the previous wfc
and density, perform the scf?
Giuseppe
On Thursday 10 May 2012 12:57:06 Magdalena Birowska wrote:
> 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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Giuseppe Mattioli
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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