forum@abinit.org

Subject: The ABINIT Users Mailing List ( CLOSED )

List archive

Convergence problem of isolated Ni atom

From: Chol-Jun Yu <yucj@ghi.rwth-aachen.de>
To: ABINIT Forum <forum@abinit.org>
Subject: Convergence problem of isolated Ni atom
Date: Wed, 02 Jan 2008 09:36:48 +0100

Hello, everybody,

a Happy New Year!

During the total energy calculation of the isolated Ni atom in big box, I faced the bad convergence characteristics problem. Though I tested the several input parameters such as nband, occ and diemac (attached input and output file), the calculation never converged.

Any suggestion or comment would be thankful.

Best regards,
Choljun
--
Chol-Jun Yu
Computational Materials Engineering (CME)
Center for Computational Engineering Science (CCES)
Institute of Mineral Engineering (GHI)
RWTH Aachen University
Mauerstr. 5, D52064 Aachen

email: yucj@ghi.rwth-aachen.de
phone: 49-0241-80-94989
Input
ecut 20.0
diemac 1.0d0
diemix 1.0d0
nline 6
nband 7
occopt 0
occ 4*2.0 3*2/3

toldfe 1.0d-9
# prtvol 10
prtgeo 0
prtden 0
prteig 0
prtwf 0

kpt 0 0 0
nkpt 1
wtk 1.0

nstep 50
ixc 11

acell 3*10 angstrom
rprim 1 0 0 0 1 0 0 0 1

nsym 8
symrel
1 0 0 0 1 0 0 0 1
-1 0 0 0 1 0 0 0 1
1 0 0 0 -1 0 0 0 1
1 0 0 0 1 0 0 0 -1
-1 0 0 0 -1 0 0 0 1
-1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1
-1 0 0 0 -1 0 0 0 -1
tnons 24*0d0

ntypat 1
znucl 28
natom 1
typat 1
xred 0.5 0.5 0.5

Output

.Version 5.3.5 of ABINIT
.(sequential version, prepared for a i686_linux_g95 computer)

.Copyright (C) 1998-2007 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).

ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see
~abinit/doc/developers/contributors.txt .
Please read ~abinit/doc/users/acknowledgments.html for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .

.Starting date : Wed 2 Jan 2008.

- input file -> b2-ni-psg.in
- output file -> b2-ni-psg.outA
- root for input files -> b2-ni-psgi
- root for output files -> b2-ni-psgo

Symmetries : space group Pm m m (# 47); Bravais oP (primitive ortho.)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 7 ixc =
11
lmnmax = 2 lnmax = 2 mband = 7 mffmem =
1
P mgfft = 80 mkmem = 1 mpssoang= 3 mpw =
14336
mqgrid = 3001 natom = 1 nfft = 512000 nkpt =
1
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 8 n1xccc = 2501 ntypat = 1 occopt =
0
================================================================================
P This job should need less than 166.491 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 1.533 Mbytes ; DEN or POT disk file : 3.908 Mbytes.
================================================================================

-outvars: echo values of preprocessed input variables --------
acell 1.8897261250E+01 1.8897261250E+01 1.8897261250E+01 Bohr
amu 5.86900000E+01
diemac 1.00000000E+00
ecut 2.00000000E+01 Hartree
istwfk 2
ixc 11
P mkmem 1
natom 1
nband 7
ngfft 80 80 80
nkpt 1
nstep 50
nsym 8
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.666667 0.666667
0.666667
occopt 0
prtden 0
prteig 0
prtwf 0
spgroup 47
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1
1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
toldfe 1.00000000E-09 Hartree
typat 1
xangst 5.0000000000E+00 5.0000000000E+00 5.0000000000E+00
xcart 9.4486306250E+00 9.4486306250E+00 9.4486306250E+00
xred 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 28.00000

================================================================================

chkinp: Checking input parameters for consistency.

================================================================================
== DATASET 1
==================================================================

Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 18.8972613 0.0000000 0.0000000 G(1)= 0.0529177 0.0000000
0.0000000
R(2)= 0.0000000 18.8972613 0.0000000 G(2)= 0.0000000 0.0529177
0.0000000
R(3)= 0.0000000 0.0000000 18.8972613 G(3)= 0.0000000 0.0000000
0.0529177
Unit cell volume ucvol= 6.7483345E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 20.000 => boxcut(ratio)= 2.10286

--- Pseudopotential description
------------------------------------------------
- pspini: atom type 1 psp file is ../../../pseudopotential/ni/28ni.pspnc
- pspatm: opening atomic psp file ../../../pseudopotential/ni/28ni.pspnc
Troullier-Martins psp for element Ni Thu Oct 27 17:35:45 EDT 1994
28.00000 10.00000 940714 znucl, zion, pspdat
1 1 2 0 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0 3.208 7.754 0 2.9454613 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1 1.322 4.017 1 2.9454613 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
2 19.888 25.467 1 2.2939080 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1.28166113122492 4.34983513722262 7.99170458696768
rchrg,fchrg,qchrg
pspatm: epsatm= 55.54189636
--- l ekb(1:nproj) -->
1 0.797683
2 -7.688688
pspatm: atomic psp has been read and splines computed

5.55418964E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------

P newkpt: treating 7 bands with npw= 14336 for ikpt= 1

setup2: Arith. and geom. avg. npw (full set) are 28671.000 28671.000

================================================================================

iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -29.490571524972 -2.949E+01 1.562E-01 2.690E+04 0.000E-01
0.000E-01
ETOT 2 -37.031213025998 -7.541E+00 2.293E+00 3.761E+04 0.000E-01
0.000E-01
ETOT 3 -39.517528184161 -2.486E+00 8.996E-01 1.306E+04 0.000E-01
0.000E-01
ETOT 4 -40.519245711488 -1.002E+00 3.895E-01 9.943E+03 0.000E-01
0.000E-01
ETOT 5 -40.737989518075 -2.187E-01 8.651E-04 7.160E+03 0.000E-01
0.000E-01
ETOT 6 -41.024896479806 -2.869E-01 1.022E-03 4.436E+03 0.000E-01
0.000E-01
ETOT 7 -41.273132153022 -2.482E-01 5.134E-04 2.002E+03 0.000E-01
0.000E-01
ETOT 8 -41.512058411913 -2.389E-01 6.531E-04 2.650E+02 0.000E-01
0.000E-01
ETOT 9 -41.535075955956 -2.302E-02 1.236E-04 1.259E+02 0.000E-01
0.000E-01
ETOT 10 -40.673216995637 8.619E-01 9.239E-04 2.524E+03 0.000E-01
0.000E-01
ETOT 11 -41.507443979374 -8.342E-01 7.785E-04 1.984E+02 0.000E-01
0.000E-01
ETOT 12 -41.517806625768 -1.036E-02 5.661E-05 1.669E+02 0.000E-01
0.000E-01
ETOT 13 -41.506917883740 1.089E-02 2.063E-05 1.964E+02 0.000E-01
0.000E-01
ETOT 14 -41.516051034918 -9.133E-03 5.673E-06 1.799E+02 0.000E-01
0.000E-01
ETOT 15 -41.527096438400 -1.105E-02 3.046E-05 1.247E+02 0.000E-01
0.000E-01
ETOT 16 -41.538920528194 -1.182E-02 1.869E-05 6.398E+01 0.000E-01
0.000E-01
ETOT 17 -41.537226061140 1.694E-03 1.555E-05 5.921E+01 0.000E-01
0.000E-01
ETOT 18 -41.540235093152 -3.009E-03 7.288E-06 5.032E+01 0.000E-01
0.000E-01
ETOT 19 -41.538331534916 1.904E-03 7.692E-05 5.909E+01 0.000E-01
0.000E-01
ETOT 20 -41.541019383903 -2.688E-03 3.579E-05 3.606E+01 0.000E-01
0.000E-01
ETOT 21 -41.546177414245 -5.158E-03 8.400E-06 2.811E+01 0.000E-01
0.000E-01
ETOT 22 -41.546948870819 -7.715E-04 2.689E-06 2.164E+01 0.000E-01
0.000E-01
ETOT 23 -41.545297415612 1.651E-03 8.256E-06 2.584E+01 0.000E-01
0.000E-01
ETOT 24 -41.547422589467 -2.125E-03 2.139E-06 1.974E+01 0.000E-01
0.000E-01
ETOT 25 -41.544817184067 2.605E-03 2.039E-05 3.122E+01 0.000E-01
0.000E-01
ETOT 26 -41.545882345663 -1.065E-03 1.115E-05 2.243E+01 0.000E-01
0.000E-01
ETOT 27 -41.550741166326 -4.859E-03 2.604E-06 1.888E+01 0.000E-01
0.000E-01
ETOT 28 -41.544460455710 6.281E-03 3.456E-06 2.353E+01 0.000E-01
0.000E-01
ETOT 29 -41.540301277006 4.159E-03 2.097E-06 3.184E+01 0.000E-01
0.000E-01
ETOT 30 -41.551112436723 -1.081E-02 6.026E-06 1.641E+01 0.000E-01
0.000E-01
ETOT 31 -41.543785308853 7.327E-03 1.649E-05 2.890E+01 0.000E-01
0.000E-01
ETOT 32 -41.549057095143 -5.272E-03 9.372E-06 1.845E+01 0.000E-01
0.000E-01
ETOT 33 -41.543399666746 5.657E-03 1.297E-05 2.878E+01 0.000E-01
0.000E-01
ETOT 34 -41.546575494554 -3.176E-03 8.268E-06 1.906E+01 0.000E-01
0.000E-01
ETOT 35 -41.545448463860 1.127E-03 7.429E-06 2.425E+01 0.000E-01
0.000E-01
ETOT 36 -41.543120427609 2.328E-03 4.341E-06 2.405E+01 0.000E-01
0.000E-01
ETOT 37 -41.543413681164 -2.933E-04 1.795E-07 2.430E+01 0.000E-01
0.000E-01
ETOT 38 -41.547808012798 -4.394E-03 4.617E-07 1.925E+01 0.000E-01
0.000E-01
ETOT 39 -41.551160561259 -3.353E-03 5.666E-07 1.670E+01 0.000E-01
0.000E-01
ETOT 40 -41.547518230176 3.642E-03 6.884E-07 1.961E+01 0.000E-01
0.000E-01
ETOT 41 -41.550970515283 -3.452E-03 2.317E-07 1.518E+01 0.000E-01
0.000E-01
ETOT 42 -41.551522942138 -5.524E-04 7.624E-09 1.451E+01 0.000E-01
0.000E-01
ETOT 43 -41.545958130477 5.565E-03 5.601E-06 2.232E+01 0.000E-01
0.000E-01
ETOT 44 -41.545258984339 6.991E-04 1.891E-06 2.110E+01 0.000E-01
0.000E-01
ETOT 45 -41.538575308420 6.684E-03 1.645E-05 3.304E+01 0.000E-01
0.000E-01
ETOT 46 -41.542370134348 -3.795E-03 5.360E-06 2.439E+01 0.000E-01
0.000E-01
ETOT 47 -41.544599816820 -2.230E-03 1.431E-05 2.740E+01 0.000E-01
0.000E-01
ETOT 48 -41.543787231149 8.126E-04 4.520E-06 2.400E+01 0.000E-01
0.000E-01
ETOT 49 -41.543832238367 -4.501E-05 1.955E-05 2.826E+01 0.000E-01
0.000E-01
ETOT 50 -41.547698706241 -3.866E-03 6.786E-06 1.939E+01 0.000E-01
0.000E-01

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.51632387E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.39079510E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.38013742E-04 sigma(2 1)= 0.00000000E+00

scprqt: WARNING -
nstep= 50 was not enough SCF cycles to converge;
maximum energy difference= 3.866E-03 exceeds toldfe= 1.000E-09

================================================================================

----iterations are completed or convergence reached----

Mean square residual over all n,k,spin= 1.8464E-06; max= 6.7864E-06
0.0000 0.0000 0.0000 1 6.78637E-06 kpt; spin; max resid(k); each
band:
6.79E-06 7.41E-08 8.64E-08 3.55E-07 5.62E-07 5.06E-06 4.27E-09
reduced coordinates (array xred) for 1 atoms
0.500000000000 0.500000000000 0.500000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000

cartesian coordinates (angstrom) at end:
1 5.00000000000000 5.00000000000000 5.00000000000000

cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00
h/b

cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00
e/A
length scales= 18.897261249936 18.897261249936 18.897261249936 bohr
= 10.000000000000 10.000000000000 10.000000000000 angstroms
Fermi (or HOMO) energy (hartree) = -0.05343 Average Vxc (hartree)=
-0.04648
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 7, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced
coord)
-0.26173 -0.26147 -0.26106 -0.26079 -0.26074 -0.20656 -0.05343

,Min el dens= 1.1901E-09 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
, next min= 2.6484E-09 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0500
,Max el dens= 1.1927E+00 el/bohr^3 at reduced coord. 0.5375 0.5000 0.5125
, next max= 1.1927E+00 el/bohr^3 at reduced coord. 0.4625 0.5000 0.5125

--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :

Kinetic energy = 3.89954313414208E+01
Hartree energy = 2.54909040529948E+01
XC energy = -1.53167110350510E+01
Ewald energy = -7.50716583200725E+00
PspCore energy = 8.23045988188581E-02
Loc. psp. energy= -4.31123272451751E+01
NL psp energy= -4.01801345872417E+01
>>>>>>>>> Etotal= -4.15476987062406E+01

Other information on the energy :
Total energy(eV)= -1.13057040458567E+03 ; Band energy (Ha)=
-2.4372616520E+00
--------------------------------------------------------------------------------

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.51632387E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.39079510E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.38013742E-04 sigma(2 1)= 0.00000000E+00

-Cartesian components of stress tensor (GPa) [Pressure= -8.1273E+00
GPa]
- sigma(1 1)= 1.03453807E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.03396113E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.00260513E+00 sigma(2 1)= 0.00000000E+00

== END DATASET(S)
==============================================================
================================================================================

-outvars: echo values of variables after computation --------
acell 1.8897261250E+01 1.8897261250E+01 1.8897261250E+01 Bohr
amu 5.86900000E+01
diemac 1.00000000E+00
ecut 2.00000000E+01 Hartree
etotal -4.1547698706E+01
fcart -0.0000000000E-01 -0.0000000000E-01 -0.0000000000E-01
istwfk 2
ixc 11
P mkmem 1
natom 1
nband 7
ngfft 80 80 80
nkpt 1
nstep 50
nsym 8
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.666667 0.666667
0.666667
occopt 0
prtden 0
prteig 0
prtwf 0
spgroup 47
strten 3.5163238717E-04 2.3907951049E-04 2.3801374153E-04
0.0000000000E-01 0.0000000000E-01 0.0000000000E-01
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1
1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
toldfe 1.00000000E-09 Hartree
typat 1
xangst 5.0000000000E+00 5.0000000000E+00 5.0000000000E+00
xcart 9.4486306250E+00 9.4486306250E+00 9.4486306250E+00
xred 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 28.00000

================================================================================

- Total cpu time (s,m,h): 304.5 5.07 0.085
- Total wall clock time (s,m,h): 304.5 5.07 0.085

- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls

- routine cpu % wall % number of calls
- (-1=no count)
- fourwf(pot) 98.823 32.5 98.823 32.5 1772
- xc:pot/=fourdp 47.957 15.8 47.965 15.8 51
- fourdp 42.664 14.0 42.655 14.0 561
- projbd 13.249 4.4 13.238 4.3 2816
- fourwf(den) 11.932 3.9 11.932 3.9 350
- nonlop(apply) 11.376 3.7 11.390 3.7 1772
- symrhg(no FFT) 9.459 3.1 9.460 3.1 50
- forces 8.844 2.9 8.843 2.9 50
- vtorho (1) 4.266 1.4 4.261 1.4 50
- vtowfk(ssdiag) 3.887 1.3 3.884 1.3 -1
- vtorho(4)-mkrho- 2.120 0.7 2.124 0.7 50
- nonlop(forces) 2.081 0.7 2.095 0.7 350
- getghc-other 1.716 0.6 1.702 0.6 -1
- 53 others 5.417 1.8 5.406 1.8

- subtotal 263.791 86.6 263.778 86.6

================================================================================

Calculation completed.
.Delivered 8 WARNINGs and 1 COMMENTs to log file.
+Overall time at end (sec) : cpu= 304.5 wall= 304.5

Convergence problem of isolated Ni atom, Chol-Jun Yu, 01/02/2008
- Re: [abinit-forum] Convergence problem of isolated Ni atom, Kris Andersen, 01/02/2008
  - Re: [abinit-forum] Convergence problem of isolated Ni atom, Chol-Jun Yu, 01/02/2008
    - RE: [abinit-forum] Convergence problem of isolated Ni atom, Allan, Douglas C Dr, 01/02/2008
      - Re: [abinit-forum] Convergence problem of isolated Ni atom, 张�s, 01/03/2008