|
|
诸位老师好,我用QE7.1计算C3N4,输入文件如下(请见附件),运行时候出现报错。请问这是我输入文件哪里写的不对,怎么解决呢?输入文件:
&control
calculation = 'scf'
etot_conv_thr = 2.0000000000d-05
forc_conv_thr = 1.0000000000d-04
outdir = './out/'
prefix = 'cn'
pseudo_dir = './pseudo/'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
/
&system
ecutrho = 3.6000000000d+02
ecutwfc = 4.5000000000d+01
ibrav = 0
nat = 56
ntyp = 1
occupations = 'fixed'
/
&electrons
conv_thr = 4.0000000000d-10
electron_maxstep = 80
mixing_beta = 4.0000000000d-01
/
CELL_PARAMETERS angstrom
14.26910000 0.00000000 0.00000000
-7.13455000 12.35740309 0.00000000
0.00000000 0.00000000 15.00000000
ATOMIC_SPECIES
C 12.0107 C.pbe-n-kjpaw_psl.1.0.0
N 14.0067 N.pbe-n-kjpaw_psl.1.0.0
ATOMIC_POSITIONS angstrom
C -1.279867 3.380120 3.000000
.
.
.
N 7.134479 8.238310 3.000000
K_POINTS automatic
9 9 1 0 0 0
报错:
ignored card ATOMIC_SPECIES
ignored card C 12.0107 C.PBE-N-KJPAW_PSL.1.0.0
ignored card N 14.0067 N.PBE-N-KJPAW_PSL.1.0.0
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine card_atomic_positions (2):
ATOMIC_SPECIES must be present before
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
|
-
-
cn.inp
2.97 KB, 下载次数 Times of downloads: 0
|