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- From: apirath@hpcc.nectec.or.th
- To: forum@abinit.org
- Subject: Re: Re: [abinit-forum] problem with C2 calculation
- Date: Fri, 14 Jan 2005 07:48:59 +0100
Hi,
Set diemix to 0.5, the self-consistent calculation is not converged.
I calculated the total energy of C2 molecule, in which the separation between
C atoms equals to 1.4 angstrom, using deimix = 0.5, and found that the
convergence of SCF couldn't be reached. (I notice that the energies oscillate
during the iteration.) But when I calculated for the case that the separation
equals to 1.2 angstrom, the SCF was converged.
I've tried iscf = 3, It still not converged.
Please tell me what's happen.
Thank you very much,
Apirath
------- INPUT FILE --------------
ndtset 2
#Definition of the unit cell
acell 12 12 12 angstrom
#Definition of the atom types
ntypat 1
znucl 6
#Definition of the atoms
natom 2
typat 1 1
xangst1
6.00 6.0 6.0
7.20 6.0 6.0
xangst2
6.00 6.0 6.0
7.40 6.0 6.0
#Definition of the planewave basis set
ecut 40.0
#Definition of the k-point grid
nkpt 1
#Definition of the SCF procedure
nstep 50
toldfe 1.0d-8
diemac 3.0
diemix 0.5
---------- OUTPUT FILE ----------------
DATASET 1 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 5 ixc =
1
lmnmax = 1 lnmax = 1 mband = 5 mffmem = 1
P mgfft = 135 mkmem = 1 mpssoang= 1 mpw = 70453
mqgrid = 1201 natom = 2 nfft = 2460375 nkpt =
1
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 16 n1xccc = 0 ntypat = 1 occopt =
1
================================================================================
P This job should need less than 515.237 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 5.377 Mbytes ; DEN or POT disk file : 18.773 Mbytes.
================================================================================
DATASET 2 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 5 ixc =
1
lmnmax = 1 lnmax = 1 mband = 5 mffmem =
1
P mgfft = 135 mkmem = 1 mpssoang= 1 mpw = 70453
mqgrid = 1201 natom = 2 nfft = 2460375 nkpt =
1
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 16 n1xccc = 0 ntypat = 1 occopt =
1
================================================================================
P This job should need less than 515.237 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 5.377 Mbytes ; DEN or POT disk file : 18.773 Mbytes.
================================================================================
-outvars: echo values of preprocessed input variables --------
acell 2.2676713607E+01 2.2676713607E+01 2.2676713607E+01 Bohr
amu 1.20110000E+01
diemac 3.00000000E+00
diemix 5.00000000E-01
ecut 4.00000000E+01 Hartree
istwfk 2
jdtset 1 2
P mkmem 1
natom 2
nband 5
ndtset 2
ngfft 135 135 135
nkpt 1
nstep 50
nsym 16
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000
spgroup 123
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
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
tnons1 0.0000000 0.0000000 0.0000000 0.1000000 0.0000000
0.0000000
0.1000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.1000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.1000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.1000000 0.0000000
0.0000000
0.1000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.1000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.1000000 0.0000000
0.0000000
tnons2 0.0000000 0.0000000 0.0000000 0.1166667 0.0000000
0.0000000
0.1166667 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.1166667 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.1166667 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.1166667 0.0000000
0.0000000
0.1166667 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.1166667 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.1166667 0.0000000
0.0000000
toldfe 1.00000000E-08 Hartree
typat 1 1
xangst1 6.0000000000E+00 6.0000000000E+00 6.0000000000E+00
7.2000000000E+00 6.0000000000E+00 6.0000000000E+00
xangst2 6.0000000000E+00 6.0000000000E+00 6.0000000000E+00
7.4000000000E+00 6.0000000000E+00 6.0000000000E+00
xcart1 1.1338356804E+01 1.1338356804E+01 1.1338356804E+01
1.3606028164E+01 1.1338356804E+01 1.1338356804E+01
xcart2 1.1338356804E+01 1.1338356804E+01 1.1338356804E+01
1.3983973391E+01 1.1338356804E+01 1.1338356804E+01
xred1 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
6.0000000000E-01 5.0000000000E-01 5.0000000000E-01
xred2 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
6.1666666667E-01 5.0000000000E-01 5.0000000000E-01
znucl 6.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
================================================================================
== DATASET 1
==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 22.6767136 0.0000000 0.0000000 G(1)= 0.0440981 0.0000000
0.0000000
R(2)= 0.0000000 22.6767136 0.0000000 G(2)= 0.0000000 0.0440981
0.0000000
R(3)= 0.0000000 0.0000000 22.6767136 G(3)= 0.0000000 0.0000000
0.0440981
Unit cell volume ucvol= 1.1661122E+04 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= 135 135 135
ecut(hartree)= 40.000 => boxcut(ratio)= 2.07553
--- Pseudopotential description
------------------------------------------------
- pspini: atom type 1 psp file is 06c.pspgth
- pspatm: opening atomic psp file 06c.pspgth
Goedecker-Teter-Hutter Thu May 9 12:19:55 EDT 1996
6.00000 4.00000 960509 znucl, zion, pspdat
2 1 0 0 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.3464730
cc1= -8.5753285; cc2= 1.2341279; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.3045228; h1s= 9.5341929; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm: epsatm= -0.17502530
--- l ekb(1:nproj) -->
0 0.954439
pspatm: atomic psp has been read and splines computed
-2.80040476E+00 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 5 bands with npw= 70453 for ikpt= 1
setup2: Arith. and geom. avg. npw (full set) are 140905.000 140905.000
================================================================================
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -9.7540211303890 -9.754E+00 1.004E-01 9.780E+03 6.370E-01
6.370E-01
ETOT 2 -10.868377387763 -1.114E+00 1.257E-02 2.022E+03 9.340E-01
2.971E-01
ETOT 3 -10.936877639319 -6.850E-02 1.390E-04 9.384E+02 7.883E-02
2.182E-01
ETOT 4 -10.998015008144 -6.114E-02 7.620E-04 3.251E+02 1.553E-01
6.292E-02
ETOT 5 -11.020734273872 -2.272E-02 9.297E-04 7.036E+01 1.701E-01
1.072E-01
ETOT 6 -11.021347534672 -6.133E-04 1.482E-05 4.247E+01 2.133E-02
8.586E-02
ETOT 7 -11.021651241397 -3.037E-04 1.584E-06 1.964E+01 6.012E-03
7.985E-02
ETOT 8 -11.021657746422 -6.505E-06 1.931E-08 1.047E+01 2.556E-04
8.011E-02
ETOT 9 -11.021659625405 -1.879E-06 1.156E-08 3.552E+00 8.340E-04
8.094E-02
ETOT 10 -11.021659633483 -8.078E-09 6.412E-11 3.255E+00 8.144E-05
8.102E-02
ETOT 11 -11.021659662109 -2.863E-08 1.692E-10 1.755E+00 5.048E-05
8.097E-02
ETOT 12 -11.021659667895 -5.786E-09 2.724E-11 6.457E-01 1.275E-05
8.098E-02
ETOT 13 -11.021659668435 -5.406E-10 9.418E-12 8.618E-01 1.593E-05
8.097E-02
At SCF step 13, etot is converged :
for the second time, diff in etot= 5.406E-10 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.32918205E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.75195629E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.75195629E-06 sigma(2 1)= 0.00000000E+00
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 3.7571E-12; max= 9.4176E-12
0.0000 0.0000 0.0000 1 9.41760E-12 kpt; spin; max resid(k); each
band:
8.53E-12 5.26E-13 1.66E-13 1.49E-13 9.42E-12
reduced coordinates (array xred) for 2 atoms
0.500000000000 0.500000000000 0.500000000000
0.600000000000 0.500000000000 0.500000000000
rms dE/dt= 1.0601E+00; max dE/dt= 1.8361E+00; dE/dt below (all hartree)
1 1.836103217838 0.000000000000 0.000000000000
2 -1.836103217838 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 6.00000000000000 6.00000000000000 6.00000000000000
2 7.20000000000000 6.00000000000000 6.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.08096866458052 0.00000000000000 0.00000000000000
2 0.08096866458052 0.00000000000000 0.00000000000000
frms,max,avg= 4.6747280E-02 8.0968665E-02 0.000E+00 0.000E+00 0.000E+00
h/b
cartesian forces (eV/Angstrom) at end:
1 -4.16357571854727 0.00000000000000 0.00000000000000
2 4.16357571854727 0.00000000000000 0.00000000000000
frms,max,avg= 2.4038416E+00 4.1635757E+00 0.000E+00 0.000E+00 0.000E+00
e/A
length scales= 22.676713607055 22.676713607055 22.676713607055 bohr
= 12.000000000000 12.000000000000 12.000000000000 angstroms
Fermi (or HOMO) energy (hartree) = -0.29865 Average Vxc (hartree)=
-0.01557
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced
coord)
-0.72151 -0.36475 -0.29865 -0.29865 -0.29355
,Min el dens= 1.0714E-12 el/bohr^3 at reduced coord. 0.3111 0.0000 0.0000
, next min= 4.4580E-13 el/bohr^3 at reduced coord. 0.8370 0.0148 0.0074
,Max el dens= 3.3922E-01 el/bohr^3 at reduced coord. 0.5481 0.5037 0.5037
, next max= 3.3922E-01 el/bohr^3 at reduced coord. 0.5481 0.4963 0.5037
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 7.74670918642445E+00
Hartree energy = 1.16666863471074E+01
XC energy =-3.11241319650420E+00
Ewald energy = 3.06687150251237E+00
PspCore energy =-2.40148822650587E-04
Loc. psp. energy=-3.15498076131682E+01
NL psp energy= 1.16053425401570E+00
>>>>>>>>> Etotal=-1.10216596684352E+01
Other information on the energy :
Total energy(eV)=-2.99914606942106E+02 ; Band energy (Ha)=
-3.3671359914E+00
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.32918205E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.75195629E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.75195629E-06 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 7.6376E-02
GPa]
- sigma(1 1)= -3.91058783E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 8.09653333E-02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 8.09653333E-02 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2
==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 22.6767136 0.0000000 0.0000000 G(1)= 0.0440981 0.0000000
0.0000000
R(2)= 0.0000000 22.6767136 0.0000000 G(2)= 0.0000000 0.0440981
0.0000000
R(3)= 0.0000000 0.0000000 22.6767136 G(3)= 0.0000000 0.0000000
0.0440981
Unit cell volume ucvol= 1.1661122E+04 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= 135 135 135
ecut(hartree)= 40.000 => boxcut(ratio)= 2.07553
--------------------------------------------------------------------------------
P newkpt: treating 5 bands with npw= 70453 for ikpt= 1
setup2: Arith. and geom. avg. npw (full set) are 140905.000 140905.000
================================================================================
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -9.8367269484577 -9.837E+00 6.890E-02 9.374E+03 2.970E-01
2.970E-01
ETOT 2 -10.939071437334 -1.102E+00 9.306E-02 1.024E+03 4.990E-01
2.020E-01
ETOT 3 -10.947930155506 -8.859E-03 2.326E-04 6.785E+02 6.317E-02
2.652E-01
ETOT 4 -10.925641298799 2.229E-02 3.471E-05 1.003E+03 1.864E-02
2.838E-01
ETOT 5 -10.977978842350 -5.234E-02 4.835E-04 3.756E+02 7.376E-02
2.100E-01
ETOT 6 -10.995420362087 -1.744E-02 4.749E-04 1.222E+02 7.615E-02
1.339E-01
ETOT 7 -10.990105129842 5.315E-03 1.199E-04 2.413E+02 3.897E-02
1.729E-01
ETOT 8 -10.957893726750 3.221E-02 1.355E-04 1.997E+02 1.648E-01
8.015E-03
ETOT 9 -10.997029880590 -3.914E-02 9.126E-06 9.168E+01 1.324E-01
1.404E-01
ETOT 10 -10.953861916820 4.317E-02 2.718E-05 2.325E+02 1.218E-01
1.857E-02
ETOT 11 -10.961045889172 -7.184E-03 1.338E-05 1.704E+02 1.016E-02
8.408E-03
ETOT 12 -10.997360534014 -3.631E-02 1.025E-06 8.468E+01 1.326E-01
1.410E-01
ETOT 13 -10.953408728664 4.395E-02 2.566E-05 2.366E+02 1.217E-01
1.932E-02
ETOT 14 -10.958603403537 -5.195E-03 6.425E-06 1.934E+02 8.941E-03
1.038E-02
ETOT 15 -10.961047567884 -2.444E-03 2.248E-06 1.707E+02 2.566E-03
7.815E-03
ETOT 16 -10.997571391187 -3.652E-02 5.086E-07 8.027E+01 1.339E-01
1.417E-01
ETOT 17 -10.953662635965 4.391E-02 2.156E-05 2.343E+02 1.227E-01
1.906E-02
ETOT 18 -10.960338974850 -6.676E-03 1.106E-05 1.760E+02 9.314E-03
9.749E-03
ETOT 19 -10.959549663028 7.893E-04 1.847E-09 1.844E+02 1.000E-03
8.749E-03
ETOT 20 -10.961053281406 -1.504E-03 1.774E-09 1.707E+02 1.385E-03
7.363E-03
ETOT 21 -10.997705914117 -3.665E-02 2.717E-10 7.742E+01 1.347E-01
1.421E-01
ETOT 22 -10.953630294605 4.408E-02 2.341E-08 2.343E+02 1.216E-01
2.051E-02
ETOT 23 -10.960144449100 -6.514E-03 1.344E-08 1.779E+02 1.131E-02
9.206E-03
ETOT 24 -10.960102141689 4.231E-05 1.062E-10 1.792E+02 1.048E-03
8.159E-03
ETOT 25 -10.961072697108 -9.706E-04 8.380E-10 1.705E+02 8.327E-04
7.326E-03
ETOT 26 -10.961586225712 -5.135E-04 1.332E-10 1.666E+02 1.097E-03
6.229E-03
ETOT 27 -10.961727310174 -1.411E-04 1.060E-11 1.655E+02 3.066E-04
5.922E-03
ETOT 28 -10.997712689989 -3.599E-02 8.660E-13 7.726E+01 1.362E-01
1.421E-01
ETOT 29 -10.960610501135 3.710E-02 8.611E-10 1.747E+02 1.346E-01
7.485E-03
ETOT 30 -10.961452735774 -8.422E-04 4.502E-10 1.676E+02 1.195E-03
6.290E-03
ETOT 31 -10.961678470814 -2.257E-04 3.594E-11 1.659E+02 3.255E-04
5.965E-03
ETOT 32 -10.961741994653 -6.352E-05 2.885E-12 1.654E+02 9.251E-05
5.872E-03
ETOT 33 -10.997716732974 -3.597E-02 2.372E-13 7.715E+01 1.362E-01
1.421E-01
ETOT 34 -10.960958613264 3.676E-02 4.235E-10 1.717E+02 1.351E-01
7.002E-03
ETOT 35 -10.961538129875 -5.795E-04 2.184E-10 1.670E+02 8.343E-04
6.168E-03
ETOT 36 -10.961697116960 -1.590E-04 1.794E-11 1.657E+02 2.302E-04
5.938E-03
ETOT 37 -10.961742120720 -4.500E-05 1.450E-12 1.654E+02 6.561E-05
5.872E-03
ETOT 38 -10.997719600324 -3.598E-02 1.193E-13 7.708E+01 1.362E-01
1.421E-01
ETOT 39 -10.961197983655 3.652E-02 2.080E-10 1.697E+02 1.354E-01
6.663E-03
ETOT 40 -10.961598720306 -4.007E-04 1.063E-10 1.665E+02 5.827E-04
6.080E-03
ETOT 41 -10.961710489505 -1.118E-04 8.903E-12 1.656E+02 1.623E-04
5.918E-03
ETOT 42 -10.961742260631 -3.177E-05 7.234E-13 1.654E+02 4.635E-05
5.872E-03
ETOT 43 -10.961751365660 -9.105E-06 5.954E-14 1.653E+02 1.330E-05
5.859E-03
ETOT 44 -10.997144014854 -3.539E-02 8.427E-10 8.270E+01 1.394E-01
1.453E-01
ETOT 45 -10.997340417047 -1.964E-04 8.123E-11 8.081E+01 9.954E-04
1.443E-01
ETOT 46 -10.997520459779 -1.800E-04 6.031E-11 7.655E+01 3.028E-05
1.443E-01
ETOT 47 -10.952682360635 4.484E-02 3.554E-08 2.595E+02 1.292E-01
1.511E-02
ETOT 48 -10.960576080922 -7.894E-03 2.280E-08 1.744E+02 6.297E-03
8.815E-03
ETOT 49 -10.962051920734 -1.476E-03 1.198E-09 1.615E+02 1.432E-03
7.383E-03
ETOT 50 -10.997611746205 -3.556E-02 9.229E-11 7.439E+01 1.369E-01
1.443E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.96238051E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.31392361E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.31392361E-06 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 50 was not enough SCF cycles to converge;
maximum energy difference= 3.556E-02 exceeds toldfe= 1.000E-08
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.9243E-11; max= 9.2294E-11
0.0000 0.0000 0.0000 1 9.22942E-11 kpt; spin; max resid(k); each
band:
2.61E-12 9.23E-11 2.68E-13 2.68E-13 7.78E-13
reduced coordinates (array xred) for 2 atoms
0.500000000000 0.500000000000 0.500000000000
0.616666666667 0.500000000000 0.500000000000
rms dE/dt= 1.8887E+00; max dE/dt= 3.2713E+00; dE/dt below (all hartree)
1 -3.271292433642 0.000000000000 0.000000000000
2 3.271292433642 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 6.00000000000000 6.00000000000000 6.00000000000000
2 7.40000000000000 6.00000000000000 6.00000000000000
cartesian forces (hartree/bohr) at end:
1 0.14425778313064 0.00000000000000 0.00000000000000
2 -0.14425778313064 0.00000000000000 0.00000000000000
frms,max,avg= 8.3287270E-02 1.4425778E-01 0.000E+00 0.000E+00 0.000E+00
h/b
cartesian forces (eV/Angstrom) at end:
1 7.41803271877958 0.00000000000000 0.00000000000000
2 -7.41803271877958 0.00000000000000 0.00000000000000
frms,max,avg= 4.2828032E+00 7.4180327E+00 0.000E+00 0.000E+00 0.000E+00
e/A
length scales= 22.676713607055 22.676713607055 22.676713607055 bohr
= 12.000000000000 12.000000000000 12.000000000000 angstroms
Fermi (or HOMO) energy (hartree) = -0.30336 Average Vxc (hartree)=
-0.01583
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced
coord)
-0.70574 -0.40982 -0.30336 -0.30336 -0.30278
,Min el dens= 3.4650E-13 el/bohr^3 at reduced coord. 0.9630 0.0000 0.0000
, next min= 4.3212E-13 el/bohr^3 at reduced coord. 0.7481 0.4815 0.0000
,Max el dens= 2.6740E-01 el/bohr^3 at reduced coord. 0.5037 0.5111 0.5259
, next max= 2.6740E-01 el/bohr^3 at reduced coord. 0.5037 0.4889 0.5259
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 7.15226158359864E+00
Hartree energy = 1.07962735733615E+01
XC energy =-2.98756123092740E+00
Ewald energy = 2.06443886221714E+00
PspCore energy =-2.40148822650587E-04
Loc. psp. energy=-2.91740552343608E+01
NL psp energy= 1.15127084872902E+00
>>>>>>>>> Etotal=-1.09976117462046E+01
Other information on the energy :
Total energy(eV)=-2.99260229710318E+02 ; Band energy (Ha)=
-3.4445428236E+00
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.96238051E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.31392361E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.31392361E-06 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -3.9475E-01
GPa]
- sigma(1 1)= 8.71562264E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.56340999E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.56340999E-01 sigma(2 1)= 0.00000000E+00
== END DATASET(S)
==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 2.2676713607E+01 2.2676713607E+01 2.2676713607E+01 Bohr
amu 1.20110000E+01
diemac 3.00000000E+00
diemix 5.00000000E-01
ecut 4.00000000E+01 Hartree
etotal1 -1.1021659668E+01
etotal2 -1.0997611746E+01
fcart1 -8.0968664581E-02 0.0000000000E+00 0.0000000000E+00
8.0968664581E-02 0.0000000000E+00 0.0000000000E+00
fcart2 1.4425778313E-01 1.7811081027E-29 0.0000000000E+00
-1.4425778313E-01 -1.7811081027E-29 0.0000000000E+00
istwfk 2
jdtset 1 2
P mkmem 1
natom 2
nband 5
ndtset 2
ngfft 135 135 135
nkpt 1
nstep 50
nsym 16
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000
spgroup 123
strten1 -1.3291820506E-05 2.7519562925E-06 2.7519562925E-06
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 2.9623805145E-05 5.3139236119E-06 5.3139236119E-06
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
tnons1 0.0000000 0.0000000 0.0000000 0.1000000 0.0000000
0.0000000
0.1000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.1000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.1000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.1000000 0.0000000
0.0000000
0.1000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.1000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.1000000 0.0000000
0.0000000
tnons2 0.0000000 0.0000000 0.0000000 0.1166667 0.0000000
0.0000000
0.1166667 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.1166667 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.1166667 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.1166667 0.0000000
0.0000000
0.1166667 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.1166667 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.1166667 0.0000000
0.0000000
toldfe 1.00000000E-08 Hartree
typat 1 1
xangst1 6.0000000000E+00 6.0000000000E+00 6.0000000000E+00
7.2000000000E+00 6.0000000000E+00 6.0000000000E+00
xangst2 6.0000000000E+00 6.0000000000E+00 6.0000000000E+00
7.4000000000E+00 6.0000000000E+00 6.0000000000E+00
xcart1 1.1338356804E+01 1.1338356804E+01 1.1338356804E+01
1.3606028164E+01 1.1338356804E+01 1.1338356804E+01
xcart2 1.1338356804E+01 1.1338356804E+01 1.1338356804E+01
1.3983973391E+01 1.1338356804E+01 1.1338356804E+01
xred1 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
6.0000000000E-01 5.0000000000E-01 5.0000000000E-01
xred2 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
6.1666666667E-01 5.0000000000E-01 5.0000000000E-01
znucl 6.00000
================================================================================
- Re: [abinit-forum] problem with C2 calculation, Matthieu Verstraete, 01/13/2005
- <Possible follow-up(s)>
- Re: Re: [abinit-forum] problem with C2 calculation, apirath, 01/14/2005
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