[Pw_forum] fft_scalar_MOD_cfft3d at fft_scalar.f90:1218 error in vc-relax

Bramha Pandey pandey.bramha at gmail.com
Sat Apr 6 08:01:24 CEST 2013


Dear All developers and users,
I am using epsresso-5.0.2 with gcc version 4.7.2. I was running the
vc-relax calculation for given bellow input file  and got the following
errors.
Backtrace for this error:
#0  0xB7482C8B
#1  0xB74832DC
#2  0xB77643FF
#3  0xB768F220
#4  0xB758692F
#5  0xB758555B
#6  0xB758550B
#7  0xB758ADB2
#8  0xB758A84B
#9  0xB758ADB2
#10  0xB758A84B
#11  0xB762CE6B
#12  0x8207E6A in __fft_scalar_MOD_cfft3d at fft_scalar.f90:1218
#13  0x8205BEF in fwfft_x_ at fft_interfaces.f90:308
#14  0x819C667 in interpolate_ at interpolate.f90:75
#15  0x80E207E in sum_band_ at sum_band.f90:150
#16  0x804B925 in electrons_ at electrons.f90:289
#17  0x804A394 in pwscf at pwscf.f90:103

Input file...
&CONTROL
   calculation =   "vc-relax"   ,
   restart_mode = 'from_scratch' ,
   outdir='$TMP_DIR/' ,
   pseudo_dir = '$PSEUDO_DIR' ,
    tstress = .true. ,
   tprnfor = .true. ,
                 etot_conv_thr = 1.0E-5  ,
               forc_conv_thr = 1.0D-4 ,

 /
 &system
    ibrav=  0,      nat=  2, celldm(1) =6.7698,
    ntyp= 2,
    ecutwfc = 65,
    ecutrho= 720,
nr1=120, nr2=120, nr3=120,      >>>>firstly i have taken it 80x80x80
nr1s=100, nr2s=100, nr3s=100,  >>>  and 40x40x40 but same error
 /
 &electrons
    mixing_beta = 0.7
    conv_thr =  1.0d-9
 /
&IONS
        upscale =100.D0,
        pot_extrapolation='second_order',
        ion_dynamics='bfgs',

/
  &CELL
   cell_dynamics = 'bfgs' ,
   press = 0.00 ,

 /
CELL_PARAMETERS
 -0.500000   0.000000   0.500000
  0.000000   0.500000   0.500000
 -0.500000   0.500000   0.000000
ATOMIC_SPECIES
B  10.81      B.pz-n-rrkjus_psl.0.1.UPF
 N   14.01      N.pz-n-rrkjus_psl.0.1.UPF

ATOMIC_POSITIONS alat
 B 0.00  0.00 0.00
 N 0.25   0.25  0.25
K_POINTS automatic
  1 1 1 1 1 1  >>>>this value for fast calculation.

I am looking forward for your kind attention in this regards.
-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130406/bd1e6069/attachment.html>


More information about the users mailing list