[Pw_forum] convergence for CaMg2
adwait mevada
adwait.mevada at gmail.com
Sun Oct 25 14:35:47 CET 2015
Dear Giovanni,
As per your suggestion I performed calculations with ecutrho 8 times
ecutwfc, obtaining following results
30 -932.77949435 1314.9516 40 459.04 7m51.69s
40 -932.78411921 1314.9516 40 459.17 12m10.64s
50 -932.78290292 1314.9516 40 458.79 16m20.76s
60 -932.78405904 1314.9516 40 458.76 20m21.45s
70 -932.78361561 1314.9516 72 458.85 57m33.02s
80 -932.78379443 1314.9516 40 458.68 32m52.95s
90 -932.78384952 1314.9516 40 458.90 39m24.40s
100 -932.78383671 1314.9516 40 458.73 43m 3.29s
110 -932.78386666 1314.9516 40 458.83 47m23.76s
120 -932.78385073 1314.9516 40 458.81 58m39.28s
130 -932.78388792 1314.9516 40 458.74 1h 5m
140 -932.78391298 1314.9516 40 458.82 1h12m
150 -932.78388192 1314.9516 40 458.80 1h21m
The fluctuations are still there but now less in comparisions (see graph)
Right now I am testing for 10x to see if fluctations reduce.
>From graph of 8x plot I feel ecutwfc=70 Ry and ecutrho=560 Ry seems
a good candidate for convergence. But it has higher number of Kpoints
compared to ecutwfc=80 Ry and also consumes more time
what do you suggest or will data from 10x run be more conclusive?
Thanks for your help.
Adwait Mevada,
Ph.D. Student,
Gujarat University,
Gujarat, India.
On Fri, Oct 23, 2015 at 9:09 PM, adwait mevada <adwait.mevada at gmail.com>
wrote:
> Dear Giovanni,
> Thanks for the prompt response, I will do as you suggested.
> The above data was obtained without fixing ecutrho to480 (it was
> commented) . I felt that may be a lower kpoint grid or wrong smearing might
> be the source.
> I will do as you suggested and get back to you.
> Thanks again.
> Adwait
> Ph.D. Student,
> Gujarat University,
> Gujarat, India.
> On 23-Oct-2015 8:56 pm, "Giovanni Cantele" <giovanni.cantele at spin.cnr.it>
> wrote:
>
>> one of the problems that you might be running across is that you keep
>> ecutrho fixed. That means that with ecutwfc=30, ecutrho/ecutwfc=16, whereas
>> with ecutwfc=120, the same ratio is 4. The latter is definitely too small
>> for ultrasoft pseudo potentials, that you are including in your
>> calculation. In other words, you might be comparing values of the total
>> energies with different convergence levels with respect to ecutrho, which
>> can be the origin (or a partial explanation) of the oscillations you find.
>>
>> I would try (maybe this will not solve your problem!) to retry the test
>> as a function of ecutwfc, as you did, but keeping the ecutrho/ecutwfc ratio
>> (rather than the ecutrho variable) constant, to a more or less safe value
>> (e.g. 8).
>>
>> Giovanni
>>
>> > On 23 Oct 2015, at 17:05, adwait mevada <adwait.mevada at gmail.com>
>> wrote:
>> >
>> > Dear All,
>> > I am trying to find optimal ecutwfc for CaMg2.
>> > As a first step i varied ecutwfc from 30-150 but i found that
>> > energy was fluctuating
>> > I cannot decide what to set for ecutrho if my ecutwfc is fluctuating
>> > , what can be the reason for this? any help in this regard is
>> appreciated.
>> >
>> > note : i am not finding ecutwfc for equilibrium volume.
>> >
>> > I am attaching png output of gnuplot for it.
>> >
>> > data for various ecutwfc
>> > ecut energy vol kpoints stress time.
>> > 30 -932.78387473 1314.9516 40 459.00 7m 4.75s
>> > 40 -932.78292968 1314.9516 40 458.52 10m35.69s
>> > 50 -932.78368793 1314.9516 40 458.74 14m22.97s
>> > 60 -932.78388413 1314.9516 40 458.90 17m48.05s
>> > 70 -932.78547210 1314.9516 40 457.91 25m37.98s
>> > 80 -932.78563717 1314.9516 40 459.77 29m17.84s
>> > 90 -932.78419457 1314.9516 40 459.42 35m28.98s
>> > 100 -932.78387315 1314.9516 40 458.78 37m40.76s
>> > 110 -932.78425940 1314.9516 40 458.38 41m34.44s
>> > 120 -932.78459959 1314.9516 40 458.94 52m35.88s
>> > 130 -932.78422725 1314.9516 72 459.24 2h 0m
>> > 140 -932.78394222 1314.9516 72 458.91 2h 3m
>> > 150 -932.78396419 1314.9516 72 458.69 2h30m
>> > my input file is:
>> > C=9
>> > A=5
>> > for ECUT in 30 40 50 60 70 80 90 100 ; do
>> > cat > camg2e$ECUT.in << EOF
>> > &control
>> > calculation = 'scf'
>> > prefix='camg2e$ECUT',
>> > tstress = .true.
>> > tprnfor = .true.
>> > /
>> > &system
>> > ibrav=4, a=$A ,c=$C ,nat=12, ntyp=2,
>> > ecutwfc=$ECUT ! ,ecutrho=480,
>> > occupations='smearing',smearing="mv",degauss=0.02,
>> > /
>> > &electrons
>> > diagonalization='david'
>> > mixing_mode = 'plain'
>> > mixing_beta = 0.7
>> > conv_thr = 1.0d-8
>> > /
>> > ATOMIC_SPECIES
>> > Mg 24.305 Mg.pw91-np-van.UPF
>> > Ca 40.078 Ca.pw91-nsp-van.UPF
>> > ATOMIC_POSITIONS crystal
>> > Ca 0.3333333 0.6666667 0.0668052
>> > Ca 0.3333333 0.6666667 0.4331948
>> > Ca 0.6666667 0.3333333 0.5668053
>> > Ca 0.6666667 0.3333333 0.9331947
>> > Mg 0.0000000 0.0000000 0.0000000
>> > Mg 0.0000000 0.0000000 0.5000000
>> > Mg 0.3397683 0.1698842 0.2500000
>> > Mg 0.8301158 0.6602317 0.2500000
>> > Mg 0.1698842 0.8301158 0.7500000
>> > Mg 0.8301158 0.1698842 0.2500000
>> > Mg 0.1698842 0.3397683 0.7500000
>> > Mg 0.6602317 0.8301158 0.7500000
>> > K_POINTS automatic
>> > 8 8 4 1 1 1
>> > EOF
>> > mpirun -np 4 pw.x -in camg2e$ECUT.in > camg2e$ECUT.out
>> > ENERGY=`grep ! camg2e$ECUT.out | cut -b 33-49`
>> > VOL=`grep volume camg2e$ECUT.out | cut -b 33-45 `
>> > KP=`grep points= camg2e$ECUT.out | cut -b 25-31`
>> > TIME=`grep "PWSCF " camg2e$ECUT.out | cut -b 37-47`
>> > STRESS=`grep "total stress" camg2e$ECUT.out | cut -b 72-78`
>> > FOR=`grep "Total force " camg2e$ECUT.out`
>> > echo "$ECUT $ENERGY $ALAT $VOL $KP $STRESS $TIME $FOR"
>> > sleep 60
>> > echo "$ECUT $ENERGY $ALAT $VOL $KP $STRESS $TIME $FOR" >>
>> camg2r480.dat
>> > done
>> >
>> > Thank you for your help in advance
>> >
>> > --
>> > -Adwait
>> > Ph.D. Student,
>> > Gujarat University,
>> > Gujarat, India.
>> > <camg2ecut.png>_______________________________________________
>> > Pw_forum mailing list
>> > Pw_forum at pwscf.org
>> > http://pwscf.org/mailman/listinfo/pw_forum
>>
>> --
>>
>> Giovanni Cantele, PhD
>> CNR-SPIN
>> c/o Dipartimento di Fisica
>> Universita' di Napoli "Federico II"
>> Complesso Universitario M. S. Angelo - Ed. 6
>> Via Cintia, I-80126, Napoli, Italy
>> e-mail: giovanni.cantele at spin.cnr.it
>> Phone: +39 081 676910
>> Skype contact: giocan74
>>
>> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
>> Web page: http://people.na.infn.it/~cantele
>>
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
--
-Adwait
'I Wonder!...The Empty Cup'
On Fri, Oct 23, 2015 at 9:09 PM, adwait mevada <adwait.mevada at gmail.com>
wrote:
> Dear Giovanni,
> Thanks for the prompt response, I will do as you suggested.
> The above data was obtained without fixing ecutrho to480 (it was
> commented) . I felt that may be a lower kpoint grid or wrong smearing might
> be the source.
> I will do as you suggested and get back to you.
> Thanks again.
> Adwait
> Ph.D. Student,
> Gujarat University,
> Gujarat, India.
> On 23-Oct-2015 8:56 pm, "Giovanni Cantele" <giovanni.cantele at spin.cnr.it>
> wrote:
>
>> one of the problems that you might be running across is that you keep
>> ecutrho fixed. That means that with ecutwfc=30, ecutrho/ecutwfc=16, whereas
>> with ecutwfc=120, the same ratio is 4. The latter is definitely too small
>> for ultrasoft pseudo potentials, that you are including in your
>> calculation. In other words, you might be comparing values of the total
>> energies with different convergence levels with respect to ecutrho, which
>> can be the origin (or a partial explanation) of the oscillations you find.
>>
>> I would try (maybe this will not solve your problem!) to retry the test
>> as a function of ecutwfc, as you did, but keeping the ecutrho/ecutwfc ratio
>> (rather than the ecutrho variable) constant, to a more or less safe value
>> (e.g. 8).
>>
>> Giovanni
>>
>> > On 23 Oct 2015, at 17:05, adwait mevada <adwait.mevada at gmail.com>
>> wrote:
>> >
>> > Dear All,
>> > I am trying to find optimal ecutwfc for CaMg2.
>> > As a first step i varied ecutwfc from 30-150 but i found that
>> > energy was fluctuating
>> > I cannot decide what to set for ecutrho if my ecutwfc is fluctuating
>> > , what can be the reason for this? any help in this regard is
>> appreciated.
>> >
>> > note : i am not finding ecutwfc for equilibrium volume.
>> >
>> > I am attaching png output of gnuplot for it.
>> >
>> > data for various ecutwfc
>> > ecut energy vol kpoints stress time.
>> > 30 -932.78387473 1314.9516 40 459.00 7m 4.75s
>> > 40 -932.78292968 1314.9516 40 458.52 10m35.69s
>> > 50 -932.78368793 1314.9516 40 458.74 14m22.97s
>> > 60 -932.78388413 1314.9516 40 458.90 17m48.05s
>> > 70 -932.78547210 1314.9516 40 457.91 25m37.98s
>> > 80 -932.78563717 1314.9516 40 459.77 29m17.84s
>> > 90 -932.78419457 1314.9516 40 459.42 35m28.98s
>> > 100 -932.78387315 1314.9516 40 458.78 37m40.76s
>> > 110 -932.78425940 1314.9516 40 458.38 41m34.44s
>> > 120 -932.78459959 1314.9516 40 458.94 52m35.88s
>> > 130 -932.78422725 1314.9516 72 459.24 2h 0m
>> > 140 -932.78394222 1314.9516 72 458.91 2h 3m
>> > 150 -932.78396419 1314.9516 72 458.69 2h30m
>> > my input file is:
>> > C=9
>> > A=5
>> > for ECUT in 30 40 50 60 70 80 90 100 ; do
>> > cat > camg2e$ECUT.in << EOF
>> > &control
>> > calculation = 'scf'
>> > prefix='camg2e$ECUT',
>> > tstress = .true.
>> > tprnfor = .true.
>> > /
>> > &system
>> > ibrav=4, a=$A ,c=$C ,nat=12, ntyp=2,
>> > ecutwfc=$ECUT ! ,ecutrho=480,
>> > occupations='smearing',smearing="mv",degauss=0.02,
>> > /
>> > &electrons
>> > diagonalization='david'
>> > mixing_mode = 'plain'
>> > mixing_beta = 0.7
>> > conv_thr = 1.0d-8
>> > /
>> > ATOMIC_SPECIES
>> > Mg 24.305 Mg.pw91-np-van.UPF
>> > Ca 40.078 Ca.pw91-nsp-van.UPF
>> > ATOMIC_POSITIONS crystal
>> > Ca 0.3333333 0.6666667 0.0668052
>> > Ca 0.3333333 0.6666667 0.4331948
>> > Ca 0.6666667 0.3333333 0.5668053
>> > Ca 0.6666667 0.3333333 0.9331947
>> > Mg 0.0000000 0.0000000 0.0000000
>> > Mg 0.0000000 0.0000000 0.5000000
>> > Mg 0.3397683 0.1698842 0.2500000
>> > Mg 0.8301158 0.6602317 0.2500000
>> > Mg 0.1698842 0.8301158 0.7500000
>> > Mg 0.8301158 0.1698842 0.2500000
>> > Mg 0.1698842 0.3397683 0.7500000
>> > Mg 0.6602317 0.8301158 0.7500000
>> > K_POINTS automatic
>> > 8 8 4 1 1 1
>> > EOF
>> > mpirun -np 4 pw.x -in camg2e$ECUT.in > camg2e$ECUT.out
>> > ENERGY=`grep ! camg2e$ECUT.out | cut -b 33-49`
>> > VOL=`grep volume camg2e$ECUT.out | cut -b 33-45 `
>> > KP=`grep points= camg2e$ECUT.out | cut -b 25-31`
>> > TIME=`grep "PWSCF " camg2e$ECUT.out | cut -b 37-47`
>> > STRESS=`grep "total stress" camg2e$ECUT.out | cut -b 72-78`
>> > FOR=`grep "Total force " camg2e$ECUT.out`
>> > echo "$ECUT $ENERGY $ALAT $VOL $KP $STRESS $TIME $FOR"
>> > sleep 60
>> > echo "$ECUT $ENERGY $ALAT $VOL $KP $STRESS $TIME $FOR" >>
>> camg2r480.dat
>> > done
>> >
>> > Thank you for your help in advance
>> >
>> > --
>> > -Adwait
>> > Ph.D. Student,
>> > Gujarat University,
>> > Gujarat, India.
>> > <camg2ecut.png>_______________________________________________
>> > Pw_forum mailing list
>> > Pw_forum at pwscf.org
>> > http://pwscf.org/mailman/listinfo/pw_forum
>>
>> --
>>
>> Giovanni Cantele, PhD
>> CNR-SPIN
>> c/o Dipartimento di Fisica
>> Universita' di Napoli "Federico II"
>> Complesso Universitario M. S. Angelo - Ed. 6
>> Via Cintia, I-80126, Napoli, Italy
>> e-mail: giovanni.cantele at spin.cnr.it
>> Phone: +39 081 676910
>> Skype contact: giocan74
>>
>> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
>> Web page: http://people.na.infn.it/~cantele
>>
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
--
-Adwait
'I Wonder!...The Empty Cup'
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