I did as it was said on the website, that is I started with a bigger cell and
also added the cell_factor=5 in my input file. It ran for some time but crashed
and gave me the following error:
task # 1
from ggen : error # 74728
too many g-vectors
Best,
________________________________
From: [email protected] <[email protected]> on behalf of
Paolo Giannozzi <[email protected]>
Sent: Wednesday, February 17, 2016 3:03 AM
To: PWSCF Forum
Subject: Re: [Pw_forum] vc-relax_ERROR
http://www.quantum-espresso.org/faq/frequent-errors-during-execution/#5.8
[http://www.quantum-espresso.org/wp-content/uploads/2011/07/logo_header.jpg]<http://www.quantum-espresso.org/faq/frequent-errors-during-execution/#5.8>
5 Frequent errors during execution -
QUANTUMESPRESSO<http://www.quantum-espresso.org/faq/frequent-errors-during-execution/#5.8>
www.quantum-espresso.org
5.1 What do errors like "forrtl: severe (59): list-directed I/O syntax error,
unit 5, file stdin" mean? "forrtl" = fortran run-time library (so it is a ...
P.
On Wed, Feb 17, 2016 at 1:12 AM, Mofrad, Amir Mehdi (MU-Student)
<[email protected]<mailto:[email protected]>> wrote:
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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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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