[Pw_forum] (no subject)
Ari P Seitsonen
Ari.P.Seitsonen at iki.fi
Mon Apr 20 17:07:45 CEST 2015
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 / Ari.P.Seitsonen at iki.fi / 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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>
> Giuseppe Mattioli
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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> I 00015 - Monterotondo Stazione (RM), Italy
> Tel + 39 06 90672836 - Fax +39 06 90672316
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>
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