[Pw_forum] vc-relax_ERROR

[Mofrad, Amir Mehdi (MU-Student)]

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: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on behalf of Paolo Giannozzi <p.giannozzi at gmail.com>
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
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5 Frequent errors during execution - QUANTUMESPRESSO<http://www.quantum-espresso.org/faq/frequent-errors-during-execution/#5.8>
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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) <amzf5 at mail.missouri.edu<mailto:amzf5 at mail.missouri.edu>> 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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