[Pw_forum] SCF run not converging
sayan chaudhuri
csayan895 at gmail.com
Thu Dec 15 13:20:51 CET 2016
Dear QE exparts,
Thanks a lot for the replies. I am new to QE and the answers are helping me
a lot to learn the program.
Sorry. Somehow I skipped the line as Mr. Paolo Giannozzi pointed. But I
understand the problem now. I have changed the input code in order to
rectify the geometry. And if I check the input in Xcrysden the structure
seems fine. Also I am using
PBE pseudo-potentials this time.
But still it is not converging after ~250 iterations, and the total energy
is very high.
Please tell what are the mistakes I am doing this time. I am attaching the
input file herewith.
Thanking you,
Sayan Chaudhuri
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
*&control prefix='fts', calculation = 'scf', verbosity =
'low', pseudo_dir = '/home/ltp/Desktop/espresso-5.4.0/pseudo',
outdir = './tmp', / &system ibrav=0, nat=35, ntyp=3,
nspin=2, ecutwfc=30.0, ecutrho = 150, starting_magnetization(1) =
0.5, starting_magnetization(2) = 0.5, starting_magnetization(3) =
0.5, occupations='tetrahedra', / &electrons electron_maxstep =
300, diagonalization = 'david', mixing_mode = 'plain', conv_thr =
1e-8, mixing_beta=0.1, /ATOMIC_SPECIES Sn 118.71 Sn.pbe-mt_fhi.UPF
Fe 55.845 Fe.pbe-mt_fhi.UPF Ti 47.867
Ti.pbe-mt_fhi.UPFATOMIC_POSITIONS {ANGSTROM}Sn 0.000000 0.000000
0.000000Sn 0.000000 0.000000 6.070000Sn 0.000000 6.070000
0.000000Sn 0.000000 6.070000 6.070000Sn 6.070000 0.000000
0.000000Sn 6.070000 0.000000 6.070000Sn 6.070000 6.070000
0.000000Sn 6.070000 6.070000 6.070000Sn 0.000000 3.035000
3.035000Sn 6.070000 3.035000 3.035000Sn 3.035000 0.000000
3.035000Sn 3.035000 6.070000 3.035000Sn 3.035000 3.035000
0.000000Sn 3.035000 3.035000 6.070000Fe 1.517500 1.517500
1.517500Fe 4.552500 4.552500 4.552500Fe 4.552500 4.552500
1.517500Fe 1.517500 1.517500 4.552500Fe 4.552500 1.517500
4.552500Fe 1.517500 4.552500 1.517500Fe 1.517500 4.552500
4.552500Fe 4.552500 1.517500 1.517500Ti 3.035000 3.035000
3.035000Ti 3.035000 0.000000 0.000000Ti 3.035000 0.000000
6.070000Ti 3.035000 6.070000 0.000000Ti 3.035000 6.070000
6.070000Ti 0.000000 3.035000 0.000000Ti 0.000000 3.035000
6.070000Ti 6.070000 3.035000 0.000000Ti 6.070000 3.035000
6.070000Ti 0.000000 0.000000 3.035000Ti 0.000000 6.070000
3.035000Ti 6.070000 0.000000 3.035000Ti 6.070000 6.070000
3.035000CELL_PARAMETERS 11.478195655 0.0000000000 0
0.0000000000 11.478195655 0 0.00000000000 0.000000000
11.478195655*
On Thu, Dec 15, 2016 at 5:41 PM, sayan chaudhuri <csayan895 at gmail.com>
wrote:
> Dear QE exparts,
>
> Thanks a lot for the replies. I am new to QE and the answers are helping
> me a lot to learn the program.
>
> Sorry. Somehow I skipped the line as Mr. Paolo Giannozzi pointed. But I
> understand the problem now. I have changed the input code in order to
> rectify the geometry. And if I check the input in Xcrysden the structure
> seems fine. Also I am using
> PBE pseudo-potentials this time.
>
> But still it is not converging after ~250 iterations, and the total energy
> is very high.
>
> Please tell what are the mistakes I am doing this time. I am attaching the
> input and output file herewith.
>
> Thanking you,
>
> Sayan Chaudhuri
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> &control
> prefix='fts',
> calculation = 'scf',
> verbosity = 'low',
> pseudo_dir = '/home/ltp/Desktop/espresso-5.4.0/pseudo',
> outdir = './tmp',
> /
> &system
> ibrav=0,
> nat=35,
> ntyp=3,
>
> nspin=2,
> ecutwfc=30.0,
> ecutrho = 150,
> starting_magnetization(1) = 0.5,
> starting_magnetization(2) = 0.5,
> starting_magnetization(3) = 0.5,
> occupations='tetrahedra',
>
> /
> &electrons
> electron_maxstep = 300,
> diagonalization = 'david',
> mixing_mode = 'plain',
> conv_thr = 1e-8,
> mixing_beta=0.1,
> /
> ATOMIC_SPECIES
> Sn 118.71 Sn.pbe-mt_fhi.UPF
> Fe 55.845 Fe.pbe-mt_fhi.UPF
> Ti 47.867 Ti.pbe-mt_fhi.UPF
> ATOMIC_POSITIONS {ANGSTROM}
> Sn 0.000000 0.000000 0.000000
> Sn 0.000000 0.000000 6.070000
> Sn 0.000000 6.070000 0.000000
> Sn 0.000000 6.070000 6.070000
> Sn 6.070000 0.000000 0.000000
> Sn 6.070000 0.000000 6.070000
> Sn 6.070000 6.070000 0.000000
> Sn 6.070000 6.070000 6.070000
> Sn 0.000000 3.035000 3.035000
> Sn 6.070000 3.035000 3.035000
> Sn 3.035000 0.000000 3.035000
> Sn 3.035000 6.070000 3.035000
> Sn 3.035000 3.035000 0.000000
> Sn 3.035000 3.035000 6.070000
> Fe 1.517500 1.517500 1.517500
> Fe 4.552500 4.552500 4.552500
> Fe 4.552500 4.552500 1.517500
> Fe 1.517500 1.517500 4.552500
> Fe 4.552500 1.517500 4.552500
> Fe 1.517500 4.552500 1.517500
> Fe 1.517500 4.552500 4.552500
> Fe 4.552500 1.517500 1.517500
> Ti 3.035000 3.035000 3.035000
> Ti 3.035000 0.000000 0.000000
> Ti 3.035000 0.000000 6.070000
> Ti 3.035000 6.070000 0.000000
> Ti 3.035000 6.070000 6.070000
> Ti 0.000000 3.035000 0.000000
> Ti 0.000000 3.035000 6.070000
> Ti 6.070000 3.035000 0.000000
> Ti 6.070000 3.035000 6.070000
> Ti 0.000000 0.000000 3.035000
> Ti 0.000000 6.070000 3.035000
> Ti 6.070000 0.000000 3.035000
> Ti 6.070000 6.070000 3.035000
> CELL_PARAMETERS
> 11.478195655 0.0000000000 0
> 0.0000000000 11.478195655 0
> 0.00000000000 0.000000000 11.478195655
> K_POINTS {automatic}
> 2 2 2 0 0 0
>
> On Wed, Dec 14, 2016 at 8:24 PM, Lorenzo Paulatto <
> lorenzo.paulatto at impmc.upmc.fr> wrote:
>
>> On Wednesday, 14 December 2016 19:49:28 CET sayan chaudhuri wrote:
>> > It is in the second mail in this thread. Mr. Lorenzo Paulatto said the
>> > problem may be because the unit cell is too small.
>>
>> I cannot say for sure it is too small, for sure it does look quite small
>> to
>> me... An its density is 33 g/cm^3 which is 4 times that of Iron or Tin, 5
>> times that of Antimonium and 7 times that of Titanium. So unless you just
>> predicted a new super-dense alloy, there is a problem with your input..
>>
>> The solution is easy: check you geometry
>>
>> hth
>>
>> --
>> Dr. Lorenzo Paulatto
>> IdR @ IMPMC -- CNRS & Université Paris 6
>> +33 (0)1 44 275 084 / skype: paulatz
>> http://www.impmc.upmc.fr/~paulatto/
>> 23-24/4é16 Boîte courrier 115,
>> 4 place Jussieu 75252 Paris Cédex 05
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
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