Dear all QE users and developers,
I want to do a "vc-relax" calculation, however I get the following error:
task # 0
from scale_h : error # 1
Not enough space allocated for radial FFT: try restarting with a larger
cell_factor.
And here is also my input file:
&CONTROL
calculation = 'vc-relax' ,
restart_mode = 'from_scratch' ,
wf_collect = .true. ,
outdir = './scratch' ,
wfcdir = './scratch' ,
pseudo_dir = '/global/espresso/pseudo' ,
prefix = 'SOD' ,
verbosity = 'high' ,
etot_conv_thr = 1e-5 ,
forc_conv_thr = 1e-4 ,
nstep = 50 ,
tstress = .true. ,
tprnfor = .true. ,
/
&SYSTEM
ibrav = 0,
nat = 36,
ntyp = 2,
ecutwfc = 15 ,
ecutrho = 150 ,
/
&ELECTRONS
electron_maxstep = 100,
conv_thr = 3e-8 ,
mixing_mode = 'plain' ,
mixing_beta = 0.7 ,
diagonalization = 'david' ,
/
&IONS
ion_dynamics = 'bfgs' ,
trust_radius_ini = 0.5 ,
/
&CELL
cell_dynamics = 'bfgs',
/
CELL_PARAMETERS bohr
16.720296750 0.000000000 0.000000000
0.000000000 16.720296750 0.000000000
0.000000000 0.000000000 16.720296750
ATOMIC_SPECIES
Si 28.08600 Si.pbe-n-rrkjus_psl.0.1.UPF
O 15.99940 O.pbe-n-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS angstrom
Si 2.212000000 0.000000000 4.424000000
Si 6.636000000 0.000000000 4.424000000
Si 4.424000000 2.212000000 0.000000000
Si 4.424000000 6.636000000 0.000000000
Si 0.000000000 4.424000000 2.212000000
Si 0.000000000 4.424000000 6.636000000
Si 2.212000000 4.424000000 0.000000000
Si 6.636000000 4.424000000 0.000000000
Si 0.000000000 2.212000000 4.424000000
Si 0.000000000 6.636000000 4.424000000
Si 4.424000000 0.000000000 2.212000000
Si 4.424000000 0.000000000 6.636000000
O 1.208640000 3.838260000 1.318350000
O 7.639360000 5.009740000 1.318350000
O 7.639360000 3.838260000 7.529650000
O 1.208640000 5.009740000 7.529650000
O 1.318350000 1.208640000 3.838260000
O 1.318350000 7.639360000 5.009740000
O 7.529650000 7.639360000 3.838260000
O 7.529650000 1.208640000 5.009740000
O 3.838260000 1.318350000 1.208640000
O 5.009740000 1.318350000 7.639360000
O 3.838260000 7.529650000 7.639360000
O 5.009740000 7.529650000 1.208640000
O 8.262260000 5.632640000 5.742350000
O 0.585740000 3.215360000 5.742350000
O 8.262260000 3.215360000 3.105650000
O 0.585740000 5.632640000 3.105650000
O 5.632640000 5.742350000 8.262260000
O 3.215360000 5.742350000 0.585740000
O 3.215360000 3.105650000 8.262260000
O 5.632640000 3.105650000 0.585740000
O 5.742350000 8.262260000 5.632640000
O 5.742350000 0.585740000 3.215360000
O 3.105650000 8.262260000 3.215360000
O 3.105650000 0.585740000 5.632640000
K_POINTS automatic
4 4 4 1 1 1
Any help would be appreciated.
Amir M. Mofrad
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