[Pw_forum] help on "wrong total_weight"!
shangy
sporevoyager at gmail.com
Sun Nov 2 12:12:56 CET 2008
Dear all:
I encountered the error message "wrong total_weight" in my phdos
calculation with serial matdyn.x. The QE-4.0.2 was compiled with
ifort-10.1.015_intal64, lam-7.1.4(and also openmpi-1.2.7) and MKL-10.0.3.020
under RedHat Enterprise Linux Server 5.2 environment. The CPU is Quad-Core
AMD Opteron(tm) Processor 2356. The detail information of my calculation are
as follows:
I want to obtain the phonon-dos of silicon vacancy (ground state
configuration) with Si63 supercell at gamma point. The step-by-step
inputfiles are:
for scf calculation
-------------------
&CONTROL
calculation = 'scf'
verbosity = 'high'
restart_mode = 'from_scratch'
pseudo_dir = '/home/pub/pplib/'
outdir = '/tmp/'
prefix = 'Si-V1'
tprnfor = .true.
nstep = 200
/
&SYSTEM
ibrav = 1
celldm(1) = 20.70
nat = 63
ntyp = 1
occupations = 'smearing'
degauss = 0.002
smearing = 'mv'
ecutwfc = 34
/
&ELECTRONS
conv_thr = 1.0D-8
diagonalization='david'
mixing_mode = 'plain'
mixing_beta = 0.3
/
ATOMIC_SPECIES
Si 28.0855 Si.pbe-rrkj.UPF
ATOMIC_POSITIONS (crystal)
.
Si coordinates
.
etc
K_POINTS
1
0.0 0.0 0.0 1.0
-----------------
for phonon calcuation:
----------------------
&INPUTPH
amass(1) = 28.0855
outdir = '/tmp/'
prefix = 'Si-V1'
tr2_ph = 1.0d-12
alpha_mix(1) = 0.1
iverbosity = 0
reduce_io = .true.
! recover = .true.
fildyn = 'Si-V1.dynG'
! epsil = .true.
trans = .true.
/
0.0 0.0 0.0
--------------
for the IFC calculation:
-----------------------
&input
fildyn = 'Si-V1.dynG'
flfrc = 'Si-V1.fc'
zasr = 'crystal'
/
1 1 1
1
Si-V1.dynG
-----------------
All the above calcualtions finished well. However, the forenamed error
message appeared when I calculated the phonon dos with dense q-points.
for the phonon dos calculation:
-------------------------------
&input
flfrc = 'Si-V1.fc'
asr = 'crystal'
dos = .true.
nk1=10, nk2=10, nk3=10
deltaE = 0.1
fldos = 'Si-V1.phdos-10-0.1'
flfrq = 'Si-V1.freq-10-0.1'
flvec = 'Si-V1.modes-10-0.1'
ntyp = 1
amass(1) = 28.0855
/
--------------------
The matdyn.x stopped and complained that
--------the matdyn.x outfile-----
warning: symmetry operation # 34 not allowed. fractional translation:
-0.0000387 0.0000000 0.0000387 in crystal coordinates
Norm of the difference between old and new effective charges:
0.00000000000000000000
Norm of the difference between old and new force-constants:
0.01586035815826266834
0.833333333333333
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from frc_blk : error # 1
wrong total_weight
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
---------------------
So, what's wrong with it? code bug or miscompiled?Is something wrong with
the input-parameters in my inputfile? I searched the mailist and found
nothing could solve the problem. BTW, with the similar calculation, I got
optic frequency of 514.4 cm^-1 (expt. 518 cm^-1) at gamma point using the
perfect Si64 suprecell. If you would like to test the problem, the
Si-V1.dynG can be found at http://www.divshare.com/download/5725901-c73 due
to the froum file limits. Please be patient for 15 seconds adversting when
you download it :).
Any ideas are appreciated! Thanks a lot!
Best regards!
shany
Graduate School of Chinese Academy of Sciences
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