[Pw_forum] Strange error in calculation force constant with q2r.x
shoutian sun
sunshoutian168 at yahoo.com.cn
Sat Nov 3 01:39:21 CET 2007
>Dear all,
>I have a problem in calculation force constant with q2r.x.
>Here are my input files of pw.x ph.x q2r.x. I am so sad. Please tell me the reasons >Thank you so much.
+++++++++++++++++++++++++++++++scf.in
&CONTROL
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
outdir='/home/user/ecnuphyk/SUN/tmp/tmp-p1/' ,
pseudo_dir = '/home/user/ecnuphyk/SUN/pseudo/' ,
prefix='alh3' ,
tstress = .true. ,
tprnfor = .true. ,
etot_conv_thr = 1.0E-5 ,
forc_conv_thr = 1.0D-4 ,
/
&SYSTEM
ibrav = 0 ,
celldm(1) = 1.889725988578923203102406997093 ,
nat = 16 ,
ntyp = 2 ,
nspin = 1
ecutwfc = 44.0982 ,
/
&ELECTRONS
conv_thr = 1.0d-7 ,
mixing_beta = 0.7 ,
/
CELL_PARAMETERS (alat)
...
ATOMIC_SPECIES
...
ATOMIC_POSITIONS {crystal}
...
K_POINTS automatic
4 4 3 0 0 0
++++++++++++++++++++++++++++ph.in
&inputph
tr2_ph=1.0d-12,
prefix='alh3',
ldisp=.true.,
nq1=4, nq2=4, nq3=3
epsil=.true. ,
amass(1)=26.98,
amass(2)=1.0,
outdir= '/home/user/ecnuphyk/SUN/tmp/tmp-p1/' ,
fildyn='alh3.dyn',
/
+++++++++++++++++++++++++++++q2r.in
&input
fildyn='alh3.dyn', zasr='simple', flfrc='alh3444.fc'
/
++++++++++++++++++++++++++++q2r.in.out (The error )
reading grid info from file alh3.dyn0
reading force constants from file alh3.dyn1
macroscopic fields = T
4.51585 0.00000 -0.08800
0.00000 4.37104 0.00000
-0.08800 0.00000 4.43104
na= 1
2.74722 -0.27565 -0.08418
0.24590 2.66281 0.41340
-0.11507 -0.40383 2.71996
na= 2
2.74722 0.27565 -0.08418
-0.32097 2.64842 -0.40555
-0.11506 0.40383 2.71996
na= 3
2.74722 -0.27565 -0.08418
0.24590 2.66281 0.41340
-0.11507 -0.40383 2.71996
na= 4
2.74722 0.27565 -0.08418
-0.32097 2.64842 -0.40555
-0.11507 0.40383 2.71996
na= 5
-0.62424 0.00001 0.05784
-0.00008 -0.63566 -0.00071
0.06224 -0.00088 -1.42838
na= 6
-1.06619 -0.39916 0.01343
-0.40231 -0.99561 0.02342
0.01086 0.02141 -0.62960
na= 7
-1.06619 0.39915 0.01342
0.40230 -0.99561 -0.02341
0.01086 -0.02142 -0.62960
na= 8
-0.62424 -0.00002 0.05784
0.00007 -0.63566 0.00072
0.06224 0.00091 -1.42838
na= 9
-1.06613 0.39958 0.01388
0.40245 -0.99702 -0.02390
0.01136 -0.02197 -0.62981
na= 10
-1.06613 -0.39958 0.01389
-0.40245 -0.99702 0.02391
0.01136 0.02197 -0.62981
na= 11
-0.62425 0.00002 0.05784
-0.00007 -0.63567 -0.00072
0.06224 -0.00091 -1.42827
na= 12
-1.06613 0.39959 0.01389
0.40248 -0.99704 -0.02391
0.01135 -0.02197 -0.62985
na= 13
-1.06613 -0.39959 0.01388
-0.40247 -0.99704 0.02390
0.01136 0.02198 -0.62985
na= 14
-1.06619 -0.39916 0.01342
-0.40233 -0.99564 0.02341
0.01085 0.02143 -0.62963
na= 15
-1.06619 0.39916 0.01343
0.40233 -0.99563 -0.02342
0.01085 -0.02142 -0.62963
na= 16
-0.62425 -0.00001 0.05784
0.00008 -0.63567 0.00071
0.06223 0.00088 -1.42827
nqs= 1
q= 0.00000000 0.00000000 0.00000000
reading force constants from file alh3.dyn2
nqs= 2
q= 0.00095372 0.00000000 0.05148507
1 1 1
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from init : error # 1
nc already filled: wrong q grid or wrong nr
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
>************************************************************************
---------------------------------
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