http://www.quantum-espresso.org/faq/frequent-errors-during-execution/#5.8
P. On Wed, Feb 17, 2016 at 1:12 AM, Mofrad, Amir Mehdi (MU-Student) < [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 > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- 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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