[Pw_forum] Error : from cdiaghg : error #363, info =/= 0

[dev sharma]

hi,
I am new to PwScf and trying some calculation for Co3O4 which has a cubic
spinel structure. My input file for SCF is below. I am getting --- from
cdiaghg : error #363, info =/= 0 ...... stopping...... in the output and
simulation stops. Please help.

with regards,
Sumit


&control
calculation='scf',
restart_mode='from_scratch',
prefix='co3o4'
pseudo_dir = '/home/physics/pseudo/',
outdir='/home/physics/work/project/temp'
/
&system
ibrav = 2, celldm(1) =15.285, nat=71, ntyp= 2,
ecutwfc = 40.0,ecutrho=200,
occupations='smearing', smearing = "methfessel-paxton",degauss=0.05,
nspin=2,

/
&electrons
mixing_beta = 0.50
conv_thr = 1.0e-6

/
&ions
/

ATOMIC_SPECIES
Co 58.933 Co.pbe-nd-rrkjus.UPF
O 15.9994 O.pbe-van_ak.UPF

ATOMIC_POSITIONS {angstrom}
Co 4.03750000 .00000000 .00000000
Co 8.07500000 4.03750000 .00000000
Co 6.05625000 2.01875000 .00000000
Co 8.07500000 .00000000 4.03750000
Co 6.05625000 .00000000 2.01875000
Co .00000000 4.03750000 .00000000
Co 4.03750000 8.07500000 .00000000
Co 2.01875000 6.05625000 .00000000
Co .00000000 .00000000 4.03750000
Co 1.00937500 1.00937500 1.00937500
Co 4.03750000 4.03750000 4.03750000
Co 4.03750000 2.01875000 2.01875000
Co 2.01875000 4.03750000 2.01875000
Co 2.01875000 2.01875000 4.03750000
O 1.90570000 1.90570000 1.90570000
O 1.90570000 .11305000 .11305000
O .11305000 1.90570000 .11305000
O .11305000 .11305000 1.90570000
Co 5.04687500 5.04687500 1.00937500
Co 8.07500000 8.07500000 4.03750000
Co 8.07500000 6.05625000 2.01875000
Co 6.05625000 8.07500000 2.01875000
Co 6.05625000 6.05625000 4.03750000
O 5.94320000 5.94320000 1.90570000
O 5.94320000 4.15055000 .11305000
O 4.15055000 5.94320000 .11305000
O 4.15055000 4.15055000 1.90570000
Co 4.03750000 .00000000 8.07500000
Co 2.01875000 .00000000 6.05625000
Co 5.04687500 1.00937500 5.04687500
Co 8.07500000 4.03750000 8.07500000
Co 8.07500000 2.01875000 6.05625000
Co 6.05625000 4.03750000 6.05625000
Co 6.05625000 2.01875000 8.07500000
O 5.94320000 1.90570000 5.94320000
O 5.94320000 .11305000 4.15055000
O 4.15055000 1.90570000 4.15055000
O 4.15055000 .11305000 5.94320000
Co 7.06562500 3.02812500 3.02812500
O 6.16930000 2.13180000 2.13180000
O 6.16930000 3.92445000 3.92445000
O 7.96195000 2.13180000 3.92445000
O 7.96195000 3.92445000 2.13180000
Co .00000000 8.07500000 4.03750000
Co .00000000 6.05625000 2.01875000
Co .00000000 4.03750000 8.07500000
Co .00000000 2.01875000 6.05625000
Co 1.00937500 5.04687500 5.04687500
Co 4.03750000 8.07500000 8.07500000
Co 4.03750000 6.05625000 6.05625000
Co 2.01875000 8.07500000 6.05625000
Co 2.01875000 6.05625000 8.07500000
O 1.90570000 5.94320000 5.94320000
O 1.90570000 4.15055000 4.15055000
O .11305000 5.94320000 4.15055000
O .11305000 4.15055000 5.94320000
Co 3.02812500 7.06562500 3.02812500
O 2.13180000 6.16930000 2.13180000
O 2.13180000 7.96195000 3.92445000
O 3.92445000 6.16930000 3.92445000
O 3.92445000 7.96195000 2.13180000
Co 3.02812500 3.02812500 7.06562500
O 2.13180000 2.13180000 6.16930000
O 2.13180000 3.92445000 7.96195000
O 3.92445000 2.13180000 7.96195000
O 3.92445000 3.92445000 6.16930000
Co 7.06562500 7.06562500 7.06562500
O 6.16930000 6.16930000 6.16930000
O 6.16930000 7.96195000 7.96195000
O 7.96195000 6.16930000 7.96195000
O 7.96195000 7.96195000 6.16930000

K_POINTS {automatic}
2 2 2 0 0 0
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[Lorenzo Paulatto]

Post by dev sharma
occupations='smearing', smearing =
"methfessel-paxton",degauss=0.05,

Dear Dev,
your value of degauss is quite high, and (if I remember correctly) the M-P
recipe for the smearing can produce some small negative occupancies, which
the diagonalizing algorithm does not like. Try to reduce the smearing
(which is in Ry units!), or use gaussian smearing; I would suggest the
first solution, as it is more likely to produce meaningful results.

cheers

P.S. please provide your full affiliation when writing to this mailing list
--
Lorenzo Paulatto
SISSA & DEMOCRITOS (Trieste)
phone: [phone]
skype: paulatz
www: http://people.sissa.it/~paulatto/



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[dev sharma]

Dear SIr,

I have tried both the option as suggested by you by changing degauss or
smearing but the problem is same. is the problem is because of the spinel
structure as it has two types of Co i.e Co2+ and Co3+ but we are treating
them same. We have given ntyp=2 in & system . so is the same error is due to
that fact ???? please help


Dev Sharma,
JRF, University of Delhi, India

Post by Lorenzo Paulatto

Post by dev sharma
occupations='smearing', smearing =
"methfessel-paxton",degauss=0.05,

Dear Dev,
your value of degauss is quite high, and (if I remember correctly) the M-P
recipe for the smearing can produce some small negative occupancies, which
the diagonalizing algorithm does not like. Try to reduce the smearing
(which is in Ry units!), or use gaussian smearing; I would suggest the
first solution, as it is more likely to produce meaningful results.
cheers
P.S. please provide your full affiliation when writing to this mailing list
--
Lorenzo Paulatto
SISSA & DEMOCRITOS (Trieste)
phone: [phone]
skype: paulatz
www: http://people.sissa.it/~paulatto/<http://people.sissa.it/%7Epaulatto/>
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[Lorenzo Paulatto]

In data 14 luglio 2009 alle ore 11:54:05, dev sharma <decboy9 at gmail.com>

so is the same error is due to that fact ????

No, I can exclude this possibility.

On the other hand, I've had a look at your structure with xcrysden and,
although I've had some problem displaying it, I think you may have made
some mistake in setting the atoms positions; if some core regions overlap
too much it is likely to cause those kind of diagonalization errors.
Please have a second look at your structure, be expecially careful to NOT
include both and atom and one of its periodic replicas!

best regards

[Nicola Marzari]

Post by dev sharma
Dear SIr,
I have tried both the option as suggested by you by changing degauss or
smearing but the problem is same. is the problem is because of the
spinel structure as it has two types of Co i.e Co2+ and Co3+ but we are
treating them same. We have given ntyp=2 in & system . so is the same
error is due to that fact ???? please help

Also, unlikely standard lda/gga will give you good results - lda+u
might help, but those are difficult cases, to be studied carefully.
And use 'm-v' smearing -).

nicola

[Lorenzo Paulatto]

In data 14 luglio 2009 alle ore 11:54:05, dev sharma <decboy9 at gmail.com>

so is the same error is due to that fact ????

No, I can exclude this possibility.

On the other hand, I've had a look at your structure with xcrysden and,
although I've had some problem displaying it, I think you may have made
some mistake in setting the atoms positions; if some core regions overlap
too much it is likely to cause those kind of diagonalization errors.
Please have a second look at your structure, be expecially careful to NOT
include both and atom and one of its periodic replicas!

best regards

[Nicola Marzari]

Post by dev sharma
Dear SIr,
I have tried both the option as suggested by you by changing degauss or
smearing but the problem is same. is the problem is because of the
spinel structure as it has two types of Co i.e Co2+ and Co3+ but we are
treating them same. We have given ntyp=2 in & system . so is the same
error is due to that fact ???? please help

Also, unlikely standard lda/gga will give you good results - lda+u
might help, but those are difficult cases, to be studied carefully.
And use 'm-v' smearing -).

nicola

[dev sharma]

Dear SIr,

I have tried both the option as suggested by you by changing degauss or
smearing but the problem is same. is the problem is because of the spinel
structure as it has two types of Co i.e Co2+ and Co3+ but we are treating
them same. We have given ntyp=2 in & system . so is the same error is due to
that fact ???? please help


Dev Sharma,
JRF, University of Delhi, India

Post by Lorenzo Paulatto

Post by dev sharma
occupations='smearing', smearing =
"methfessel-paxton",degauss=0.05,

Dear Dev,
your value of degauss is quite high, and (if I remember correctly) the M-P
recipe for the smearing can produce some small negative occupancies, which
the diagonalizing algorithm does not like. Try to reduce the smearing
(which is in Ry units!), or use gaussian smearing; I would suggest the
first solution, as it is more likely to produce meaningful results.
cheers
P.S. please provide your full affiliation when writing to this mailing list
--
Lorenzo Paulatto
SISSA & DEMOCRITOS (Trieste)
phone: [phone]
skype: paulatz
www: http://people.sissa.it/~paulatto/<http://people.sissa.it/%7Epaulatto/>
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[dev sharma]

hi,
I am new to PwScf and trying some calculation for Co3O4 which has a cubic
spinel structure. My input file for SCF is below. I am getting --- from
cdiaghg : error #363, info =/= 0 ...... stopping...... in the output and
simulation stops. Please help.

with regards,
Sumit


&control
calculation='scf',
restart_mode='from_scratch',
prefix='co3o4'
pseudo_dir = '/home/physics/pseudo/',
outdir='/home/physics/work/project/temp'
/
&system
ibrav = 2, celldm(1) =15.285, nat=71, ntyp= 2,
ecutwfc = 40.0,ecutrho=200,
occupations='smearing', smearing = "methfessel-paxton",degauss=0.05,
nspin=2,

/
&electrons
mixing_beta = 0.50
conv_thr = 1.0e-6

/
&ions
/

ATOMIC_SPECIES
Co 58.933 Co.pbe-nd-rrkjus.UPF
O 15.9994 O.pbe-van_ak.UPF

ATOMIC_POSITIONS {angstrom}
Co 4.03750000 .00000000 .00000000
Co 8.07500000 4.03750000 .00000000
Co 6.05625000 2.01875000 .00000000
Co 8.07500000 .00000000 4.03750000
Co 6.05625000 .00000000 2.01875000
Co .00000000 4.03750000 .00000000
Co 4.03750000 8.07500000 .00000000
Co 2.01875000 6.05625000 .00000000
Co .00000000 .00000000 4.03750000
Co 1.00937500 1.00937500 1.00937500
Co 4.03750000 4.03750000 4.03750000
Co 4.03750000 2.01875000 2.01875000
Co 2.01875000 4.03750000 2.01875000
Co 2.01875000 2.01875000 4.03750000
O 1.90570000 1.90570000 1.90570000
O 1.90570000 .11305000 .11305000
O .11305000 1.90570000 .11305000
O .11305000 .11305000 1.90570000
Co 5.04687500 5.04687500 1.00937500
Co 8.07500000 8.07500000 4.03750000
Co 8.07500000 6.05625000 2.01875000
Co 6.05625000 8.07500000 2.01875000
Co 6.05625000 6.05625000 4.03750000
O 5.94320000 5.94320000 1.90570000
O 5.94320000 4.15055000 .11305000
O 4.15055000 5.94320000 .11305000
O 4.15055000 4.15055000 1.90570000
Co 4.03750000 .00000000 8.07500000
Co 2.01875000 .00000000 6.05625000
Co 5.04687500 1.00937500 5.04687500
Co 8.07500000 4.03750000 8.07500000
Co 8.07500000 2.01875000 6.05625000
Co 6.05625000 4.03750000 6.05625000
Co 6.05625000 2.01875000 8.07500000
O 5.94320000 1.90570000 5.94320000
O 5.94320000 .11305000 4.15055000
O 4.15055000 1.90570000 4.15055000
O 4.15055000 .11305000 5.94320000
Co 7.06562500 3.02812500 3.02812500
O 6.16930000 2.13180000 2.13180000
O 6.16930000 3.92445000 3.92445000
O 7.96195000 2.13180000 3.92445000
O 7.96195000 3.92445000 2.13180000
Co .00000000 8.07500000 4.03750000
Co .00000000 6.05625000 2.01875000
Co .00000000 4.03750000 8.07500000
Co .00000000 2.01875000 6.05625000
Co 1.00937500 5.04687500 5.04687500
Co 4.03750000 8.07500000 8.07500000
Co 4.03750000 6.05625000 6.05625000
Co 2.01875000 8.07500000 6.05625000
Co 2.01875000 6.05625000 8.07500000
O 1.90570000 5.94320000 5.94320000
O 1.90570000 4.15055000 4.15055000
O .11305000 5.94320000 4.15055000
O .11305000 4.15055000 5.94320000
Co 3.02812500 7.06562500 3.02812500
O 2.13180000 6.16930000 2.13180000
O 2.13180000 7.96195000 3.92445000
O 3.92445000 6.16930000 3.92445000
O 3.92445000 7.96195000 2.13180000
Co 3.02812500 3.02812500 7.06562500
O 2.13180000 2.13180000 6.16930000
O 2.13180000 3.92445000 7.96195000
O 3.92445000 2.13180000 7.96195000
O 3.92445000 3.92445000 6.16930000
Co 7.06562500 7.06562500 7.06562500
O 6.16930000 6.16930000 6.16930000
O 6.16930000 7.96195000 7.96195000
O 7.96195000 6.16930000 7.96195000
O 7.96195000 7.96195000 6.16930000

K_POINTS {automatic}
2 2 2 0 0 0
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[Lorenzo Paulatto]

Post by dev sharma
occupations='smearing', smearing =
"methfessel-paxton",degauss=0.05,

Dear Dev,
your value of degauss is quite high, and (if I remember correctly) the M-P
recipe for the smearing can produce some small negative occupancies, which
the diagonalizing algorithm does not like. Try to reduce the smearing
(which is in Ry units!), or use gaussian smearing; I would suggest the
first solution, as it is more likely to produce meaningful results.

cheers

P.S. please provide your full affiliation when writing to this mailing list
--
Lorenzo Paulatto
SISSA & DEMOCRITOS (Trieste)
phone: [phone]
skype: paulatz
www: http://people.sissa.it/~paulatto/



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