ABINIT Discussion Forums

Dear users and developers,

I am doing some parallel calculations on Tianhe platform recently, but there are always some problems when i tried to do the NSCF calculations. One example of the input file is following:

#------------------------#
# INPUT FILE FOR ABINIT #
# Al - fcc - gamma #
#------------------------#
#
# - Options for link
#--------------------
ndtset 5
#
# - Options for output
#----------------------
enunit 2
prtvol 1
#
# - Parameters governing the convergence
#----------------------------------------
ecut 25.
nband 40
occopt 3
tsmear 0.0002
#
# - Options for the choice of calculations
#-----------------------------------------
ixc 1
nstep 30
#
# SC run
iscf1 3
toldfe1 1.d-10
nqpt1 0
prtden1 1
#
# NSC run
iscf2 -2
tolwfr2 1.0d-22
nqpt2 0
getden2 1
getwfk2 1
#
# ddk response function
iscf3 -3
tolwfr3 1.0d-22
nqpt3 1
qpt3 0.0d0 0.0d0 0.0d0
rfdir3 1 0 0
rfelfd3 2
getwfk3 2

# ddk response function
iscf4 -3
tolwfr4 1.0d-22
nqpt4 1
qpt4 0.0d0 0.0d0 0.0d0
rfdir4 0 1 0
rfelfd4 2
getwfk4 2


# ddk response function
iscf5 -3
tolwfr5 1.0d-22
nqpt5 1
qpt5 0.0d0 0.0d0 0.0d0
rfdir5 0 0 1
rfelfd5 2
getwfk5 2

#
# - Definition of special k-points
#----------------------------------
kptopt 0
nkpt 1
kpt 0.0 0.0 0.0
wtk 1.0
kptnrm 1
npkpt 1
npband 8
npfft 1
paral_kgb 1
# accesswff 0 # Only for testing purposes
#
# - Definition of the unit cell
#--------------------------------
acell 3*7.6557
rprim 0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
natom 1
ntypat 1
typat 1
znucl 13.
xred 0.0 0.0 0.0
amu 26.98
#
# - Symmetries of the lattice
#
nsym 1

# This line added when defaults were changed (v5.3) to keep the previous, old behaviour
iscf 5

# add to conserve old < 6.7.2 behavior for calculating forces at each SCF step
optforces 1

In fact, this is from the input file of one example of v3/t78.in, and i added the parallel parameters such as kparal_kgb 1 etc. Firstly ,the dataset 1 reached completed calcualtions and the *WFK and DEN files came out. However, when the code continued to calculate the dataset 2, there are problems:

== DATASET 2 ==================================================================

mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.

mkfilename : getden/=0, take file _DEN from output of DATASET 1.

Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)

Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8278500 3.8278500 G(1)= -0.1306216 0.1306216 0.1306216
R(2)= 3.8278500 0.0000000 3.8278500 G(2)= 0.1306216 -0.1306216 0.1306216
R(3)= 3.8278500 3.8278500 0.0000000 G(3)= 0.1306216 0.1306216 -0.1306216
Unit cell volume ucvol= 1.1217465E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
ecut(hartree)= 25.000 => boxcut(ratio)= 2.13703
--------------------------------------------------------------------------------

-inwffil : will read wavefunctions from disk file ./tmp/alo_DS1_WFK


application called MPI_Abort(MPI_COMM_WORLD, 13) - process 7

It seems like the read of file is not right. Could anybody tell me what are the problems? Or i should add some other parameters in input file?

Best wishes and thanks a lot.

Jiayu Dai
NUDT, China