Dear D Sakthivel,
Adding to Giuseppe's answer about the cut-off energy, some side notes:
Your value for 'degauss' is large - did you realise that the units are Ry,
not eV (I often use 0.05 eV, but 0.05 Ry would be huge), plus your
convergence criterion for the electronic structure is quite loose (10^-5),
combined with the low cut-off energy the stress in the first configuration
had very large components, and thus the change in the lattice constant was
very large (components from 0.5 to 0.432690878). Is the (practically)
non-magnetic electronic ground state correct, or maybe due to the large
broadening of the occupation numbers?
Greetings from Sunny Montrouge,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
On Mon, 20 Apr 2015, Giuseppe Mattioli wrote:
Dear D.Sakthivel
Your
ecutwfc = 55
is probably too low for your NC pseudopotentials. Try to reach convergence wrt
the basis set.
HTH
Giuseppe
On Monday, April 20, 2015 03:38:21 PM sakthivel durai wrote:
Dear Quantum espresso Community,
I am trying to calculate the VC- relax in my system
Ni2MnGa but some error...
my input is...
&CONTROL
title = 'Ni2MnGa' ,
calculation = 'vc-relax' ,
restart_mode = 'from_scratch' ,
outdir = '/home/master/Desktop/MDS/' ,
pseudo_dir = '/home/master/Desktop/MDS 2/' ,
prefix = 'atom' ,
tstress = .false. ,
tprnfor = .false. ,
/
&SYSTEM
ibrav = 2,
A = 5.666 ,
nat = 4,
ntyp = 3,
ecutwfc = 55 ,
occupations = 'smearing' ,
degauss = 0.05 ,
smearing = 'fermi-dirac' ,
nspin = 2 ,
starting_magnetization(1) = 0.5,
starting_magnetization(2) = 0.4,
starting_magnetization(3) = 0.2,
/
&ELECTRONS
electron_maxstep = 150,
conv_thr = 1.0d-5 ,
mixing_beta = 0.7 ,
/
&IONS
ion_dynamics = 'bfgs' ,
/
&CELL
cell_dynamics = 'bfgs' ,
/
ATOMIC_SPECIES
Ni 58.69300 Ni.pbe-mt_fhi.UPF
Mn 54.93800 Mn.pbe-mt_fhi.UPF
Ga 69.72300 Ga.pbe-mt_fhi.UPF
ATOMIC_POSITIONS crystal
Ni 0.250000000 0.250000000 0.250000000 1 1 1
Ni 0.750000000 0.750000000 0.750000000 1 1 1
Mn 0.500000000 0.500000000 0.500000000 1 1 1
Ga 0.000000000 0.000000000 0.000000000 1 1 1
K_POINTS automatic
8 8 8 0 0 0
...
total magnetization = 0.07 Bohr mag/cell
absolute magnetization = 0.15 Bohr mag/cell
iteration # 20 ecut= 55.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.02E-08, avg # of iterations = 5.3
Magnetic moment per site:
atom: 1 charge: 8.6990 magn: -0.0020 constr: 0.0000
atom: 2 charge: 8.6990 magn: -0.0020 constr: 0.0000
atom: 3 charge: 5.3367 magn: 0.0101 constr: 0.0000
atom: 4 charge: 1.3950 magn: -0.0000 constr: 0.0000
total cpu time spent up to now is 208.9 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 2085 PWs) bands (ev):
2.5755 9.8135 9.8135 9.8135 10.0780 10.0780 11.4746 11.4746
11.4746 12.5730 12.5730 12.8276 12.8276 12.8276 14.1243 14.1243
18.7623 18.7623 18.7623
...
6.2481 8.3987 8.3987 9.5804 10.6357 10.8539 10.8539 11.1442
11.3001 11.3001 11.7780 11.8571 13.0055 13.0055 13.8067 13.8067
14.0206 14.2072 14.2265
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 2085 PWs) bands (ev):
2.5742 9.8105 9.8105 9.8105 10.0718 10.0718 11.4871 11.4871
11.4871 12.5686 12.5686 12.8383 12.8383 12.8383 14.1056 14.1056
18.7605 18.7605 18.7605
...
k =-0.5000-1.0000 0.0000 ( 2148 PWs) bands (ev):
6.2458 8.3985 8.3985 9.5795 10.6301 10.8529 10.8529 11.1507
11.2983 11.2983 11.7750 11.8532 13.0031 13.0031 13.8315 13.8315
14.0032 14.2059 14.2341
the Fermi energy is 13.9712 ev
! total energy = -171.60258466 Ry
Harris-Foulkes estimate = -171.60258537 Ry
estimated scf accuracy < 0.00000222 Ry
The total energy is the sum of the following terms:
one-electron contribution = -13.16491140 Ry
hartree contribution = 39.95596738 Ry
xc contribution = -32.88188265 Ry
ewald contribution = -165.06519892 Ry
smearing contrib. (-TS) = -0.44655907 Ry
total magnetization = 0.01 Bohr mag/cell
absolute magnetization = 0.02 Bohr mag/cell
convergence has been achieved in 20 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000
atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000
atom 4 type 3 force = 0.00000000 0.00000000 -0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P=
-792.12
-0.00538473 0.00000000 -0.00000000 -792.12 0.00 -0.00
0.00000000 -0.00538473 0.00000000 0.00 -792.12 0.00
-0.00000000 0.00000000 -0.00538473 -0.00 0.00 -792.12
BFGS Geometry Optimization
number of scf cycles = 1
number of bfgs steps = 0
enthalpy new = -171.6025846550 Ry
new trust radius = 0.4716469996 bohr
new conv_thr = 0.0000100000 Ry
new unit-cell volume = 198.87928 a.u.^3 ( 29.47087 Ang^3 )
CELL_PARAMETERS (alat= 10.70718827)
-0.432690878 0.000000000 0.432690878
-0.000000000 0.432690878 0.432690878
-0.432690878 0.432690878 0.000000000
ATOMIC_POSITIONS (crystal)
Ni 0.250000000 0.250000000 0.250000000
Ni 0.750000000 0.750000000 0.750000000
Mn 0.500000000 0.500000000 0.500000000
Ga -0.000000000 -0.000000000 0.000000000
Writing output data file atom.save
Check: negative starting charge=(component1): -0.004425
NEW-OLD atomic charge density approx. for the potential
negative rho (up, down): 1.881E+01 1.882E+01
total cpu time spent up to now is 217.0 secs
per-process dynamical memory: 60.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 55.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
ethr = 1.00E-06, avg # of iterations = 18.2
negative rho (up, down): 3.229E+00 3.231E+00
Magnetic moment per site:
atom: 1 charge: 5.4206 magn: 0.0015 constr: 0.0000
atom: 2 charge: 5.4206 magn: 0.0015 constr: 0.0000
atom: 3 charge: 0.7461 magn: 0.0013 constr: 0.0000
atom: 4 charge: 0.2023 magn: -0.0000 constr: 0.0000
total cpu time spent up to now is 249.8 secs
WARNING: integrated charge= 17.62834225, expected= 30.00000000
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine electrons (1):
charge is wrong
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
thank you...
D.Sakthivel.
M Phil student
Madurai Kamaraj University.
Madurai.
Tamil Nadu.
India.
********************************************************
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CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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