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cgwf: converged with tan2th

From: ghada ameereh <ghaddosh@yahoo.com>
To: mailing list for abinit <forum@abinit.org>
Subject: cgwf: converged with tan2th
Date: Fri, 16 Dec 2005 02:50:57 -0800 (PST)
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Dear abinitors :
i attend to make convergencc for FeGe but i received
this message in the log file :
ITER STEP NUMBER 4
vtorho : nnsclo_now= 1, note that
nnsclo,dbl_nnsclo,istep= 0 0 4

Non-SCF iterations; k pt # 1 k= 0.08333 0.08333
0.08333 band residuals:
cgwf: converged with tan2th=????????????????
cgwf: converged with tan2th=????????????????
cgwf: converged with tan2th=????????????????
cgwf: converged with tan2th=????????????????
cgwf: converged with tan2th=????????????????
res: 4.56E-10 4.77E-10 5.12E-10 5.44E-10
6.32E-10 7.10E-10 8.27E-10 1.22E-09
res: 1.52E-09 1.45E-09 2.34E-09 1.42E-09
1.68E-09 1.70E-09 1.97E-09 1.94E-09
res: 1.28E-09 1.44E-09 1.32E-09 3.21E-09
3.11E-09 3.01E-09 1.75E+07 4.43E+05
res: 2.87E+06???????????????????? 4.21E+02
2.06E-09 1.85E-09 7.56E+01 7.19E+01
res: 2.98E-06 1.13E-09 1.46E-09 2.53E-09
1.24E-09 8.38E-10 1.85E-09 3.95E-09

ene:????????????????????????????????????????????????????????????????????????????????

ene:????????????????????????????????????????????????????????????????????????????????

ene:????????????????????????????????????????????????????????????????????????????????

ene:????????????????????????????????????????????????????????????????????????????????

ene:????????????????????????????????????????????????????????????????????????????????
fxphas : BUG -
The eigenvector number 1 has zero norm.
Action : contact ABINIT group.

Delivered 6 WARNINGs and 26 COMMENTs to log file.

leave_new : decision taken to exit ...
FORTRAN STOP 1

The input file is :
strprecon 0.1
iprcell 45
ionmov 3
ntime 600
dilatmx 1.1
ecutsm 0.5
optcell 2
nband 40
kptopt 1
nshiftk 1
shiftk 0.5 0.5 0.5
ngkpt 6 6 6
rprim 1 0 0
0 1 0
0 0 1

acell 3*10.0
ixc 1
ntypat 2
znucl 26 32
natom 8
typat 1 1 1 1 2 2 2 2
xred 0.3525 0.3525 0.3525
-0.3525 0.8525 0.1475
0.1475 -0.3525 0.8525
0.8525 0.1475 -0.3525
-0.3525 -0.3525 -0.3525
0.3525 0.1475 0.8525
0.8525 0.3525 0.1475
0.1475 0.8525 0.3525
ecut 60
nstep 2000
toldfe 1.0d-6
diemac 12

the Psp file:
26fe.6.hgh
32ge.4.hgh

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cgwf: converged with tan2th, ghada ameereh, 12/16/2005
- <Possible follow-up(s)>
- Re: cgwf: converged with tan2th, mmikami, 12/17/2005