[求助] Abinit计算声子问题

# Calculating for TiC's Phonon Dispersion

ndtset  10

# Data set 1, ground state calculation

getwfk1  0

rfphon1  0

toldfe1  1.0d-10

kptopt1  1

nqpt1  0

# q-mesh

nqpt  1

qpt2   0.000000000000000    0.000000000000000    0.000000000000000

qpt3   0.000000000000000    0.000000000000000    0.000000000000000

qpt4  -0.250000000000000    0.250000000000000   -0.250000000000000

qpt5   0.500000000000000   -0.500000000000000    0.500000000000000

qpt6   0.000000000000000    0.500000000000000    0.000000000000000

qpt7   0.750000000000000   -0.250000000000000    0.750000000000000

qpt8   0.500000000000000    0.000000000000000    0.500000000000000

qpt9   0.000000000000000   -1.000000000000000    0.000000000000000

qpt10  -0.500000000000000   -1.000000000000000    0.000000000000000

# Data set 2, non-scf calculation for d/dk

iscf2  -3

kptopt2  2

rfphon2  0

rfelfd2  2

tolwfr2  1.0d-18

# Data set 3, DFPT calculation at Gamma point

getddk3  2

kptopt3  2

rfelfd3  2

# Other data set

getwfk  1

kptopt  3

rfphon  1

rfatpol  1  2

rfdir  1  1  1

tolvrs  1.0d-9

# Common variables

acell  3*8.23512

rprim
     0.0  0.5  0.5
     0.5  0.0  0.5
     0.5  0.5  0.0

ntypat  2

natom  2

znucl  22  6

typat  1  2

xred
     0.0  0.0  0.0
     0.5  0.5  0.5

#nband  15

ixc  11

ecut  45

ecutsigx  150

ngkpt  13  13  13

nshiftk  4

shiftk
     0.5  0.5  0.5
     0.5  0.0  0.0
     0.0  0.5  0.0
     0.0  0.0  0.5

iscf  7

nstep  100

ETOT 92  -28.746650734561     -1.421E-14 5.901E-01 0.000E+00
ETOT 93  -28.746650734561      7.105E-15 6.403E-01 0.000E+00
ETOT 94  -28.746650734561     -1.066E-14 6.117E-01 0.000E+00
ETOT 95  -28.746650734561     -1.776E-14 6.403E-01 0.000E+00
ETOT 96  -28.746650734561     -3.553E-15 6.351E-01 0.000E+00
ETOT 97  -28.746650734561      3.553E-15 7.485E-01 0.000E+00
ETOT 98  -28.746650734561      1.421E-14 6.599E-01 0.000E+00
ETOT 99  -28.746650734561      0.000E+00 6.402E-01 0.000E+00
ETOT100  -28.746650734561      1.066E-14 7.663E-01 0.000E+00

scprqt:  WARNING -
  nstep=  100 was not enough SCF cycles to converge;
  maximum residual=  7.663E-01 exceeds tolwfr=  1.000E-18

-P-0000  inwffil: ERROR
-P-0000   The file TiC.o_DS1_WFK cannot be used to start the
-P-0000   present calculation. It was asked that the wavefunctions be accurate, but
-P-0000   at least one of the k points could not be generated from a symmetrical one.
-P-0000   dksqmax=    5.642419E-05
-P-0000   Action: check your wf file and k point input variables
-P-0000     (e.g. kptopt or shiftk might be wrong in the present dataset or the preparatory one.

7楼: Originally posted by future_wl at 2012-08-28 20:17:59
楼主你好，可否请教个问题：
我知道PWSCF 和 ABINIT 都是用DFPT计算声子谱的，这两个软件哪个更好一些，可否从速度和精度上说一下？
非常感谢！

ewald3 : ERROR -
  The phonon wavelength should not be zero :
  there are non-analytical terms that the code cannot handle.
  Action : subtract this wavelength from the input.
-P-0000
-P-0000  leave_new : decision taken to exit ...