[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.
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