[Pw_forum] Regarding degauss and mixing beta
Dear all, Does it bring change in total energy on Changing the value of mixing beta and degauss ?? With Best Regards Nipesh Dulal Tribhuwan University Kathamandu, Nepal ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] regarding memory not allocate error in scf cycle
Hello everyone
i have performed scf calculation of Na adsorbed graphene for DOS but there
came error after convergence achieved saying memory not allocate . We have
here 8gb Ram Desktop for calculation. It occurs twice same way at last
after convergence and stops. Here is the input file used
calculation='scf'
restart_mode='from_scratch'
prefix='3by3_Nascf'
outdir='/home/quantumespresso/Downloads/graphene/dos/sodium',
pseudo_dir =
'/home/quantumespresso/Downloads/graphene/pseudopotentials',
tstress=.true.
tprnfor=.true.
verbosity='high'
forc_conv_thr=1.0d-3
etot_conv_thr=1.0d-4
/
&SYSTEM
ibrav=4
celldm(1)=13.95
celldm(3)=2.71
nat=19
ntyp=2
ecutwfc=45
ecutrho=450
occupations='smearing'
smearing='mv'
nspin=2
starting_magnetization(1)=0.9
degauss=0.02
vdw_corr='dft-d'
/
&ELECTRONS
diagonalization='david'
mixing_mode='plain'
electron_maxstep = 100
mixing_beta=0.3
conv_thr = 1.0D-8
/
ATOMIC_SPECIES
C 12.011 C.pbe-rrkjus.UPF
Na 23.00 Na.pbe-spn-rrkjus_psl.0.2.UPF
ATOMIC_POSITIONS (angstrom)
C -0.001050468 -0.005106456 0.010505236
C 1.228626523 0.708461366 -0.000311961
C 2.462137960 -0.007200877 0.001321498
C 3.694970951 0.708567746 0.000710929
C -1.228994206 2.127135573 0.012278586
C -0.001321672 2.842683350 0.011275203
C 1.228867930 2.128759165 0.000569374
C 2.461926704 2.844581186 0.001196413
C 4.925411786 -0.005251029 0.011169940
C 6.152844600 0.710232332 0.012186042
C 3.695251884 2.128693368 -0.000242681
C 4.925070676 2.842718927 0.010531069
C -2.459469509 4.257988358 0.012262082
C -1.229161892 4.969097899 0.012168417
C 0.001382001 4.258035443 0.011994499
C 1.231460961 4.972318087 0.011921277
C 2.461914337 4.261237050 0.012164531
C 3.692242406 4.972298975 0.012292937
Na 2.461525700 1.419367465 2.316006610
K_POINTS {automatic}
5 5 1 0 0 0
With Regards
Nipesh Dulal
Tribhuwan University
Kathmandu, Nepal
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Re: [Pw_forum] Relaxation of florine adsorption in graphene sheet
Thank you Sir. i will try doing this. if any problems come up i will
contact you. Thank you again.
WIth Regards
Nipesh Dulal
On Sun, Jul 9, 2017 at 12:13 AM, Yasser Fowad AlWahedi
wrote:
> Hi Nipesh
>
> Try to reduce the mixing beta to lower values. I suggest 0.1 to 0.3.
> Reducing it usually make the convergence faster.
>
> Yasser Al Wahedi
> Assistant Professor
> Khalifa University of Science and Technology
>
> Get Outlook for Android <https://aka.ms/ghei36>
>
>
>
> From: nipesh dulal
> Sent: Saturday, 8 July, 12:18
> Subject: [Pw_forum] Relaxation of florine adsorption in graphene sheet
> To: PWSCF Forum
>
>
> Dear all QE users
>
> i am doing adsorption of halogens molecule in graphene sheet but in case
> of florine molecule in parallel oreintation site there comes of no
> convergence in 200 iterations also. here is the input file i have used
>
> &control
> calculation='relax'
> restart_mode='from_scratch'
> prefix='florine_pb_relax'
> outdir='/home/quantumespresso/Downloads/graphene/florine/plane_bridge',
> pseudo_dir = '/home/quantumespresso/Downloads/graphene/pseudopotentials',
> tstress=.true.
> tprnfor=.true.
> verbosity='high'
> forc_conv_thr=1.0d-3
> etot_conv_thr=1.0d-4
> /
> &SYSTEM
> ibrav=4
> celldm(1)=13.95
> celldm(3)=2.71
> nat=20
> ntyp=2
> ecutwfc=45.0
> ecutrho=450
> occupations='smearing'
> smearing='mv'
> degauss=0.002
> vdw_corr='dft-d'
> /
> &ELECTRONS
> diagonalization='david'
> mixing_mode='plain'
> electron_maxstep = 250
> mixing_beta=0.6
> conv_thr = 1.0D-8
> /
> &IONS
> ion_dynamics='bfgs'
> /
>
> ATOMIC_SPECIES
> C 12.011 C.pbe-rrkjus.UPF
> F 18.99 F.pbe-n-rrkjus_psl.0.1.UPF
>
> ATOMIC_POSITIONS (angstrom)
> C 0.001400942 -0.001453110 0.61554
> C 1.231769902 0.708444719 -0.000164578
> C 2.461445114 -0.001453346 0.61603
> C 3.692208579 0.708052777 0.000149947
> C -1.229013376 2.129353884 0.000149939
> C 0.001751031 2.838869744 0.63271
> C 1.231423642 2.128967448 -0.000163848
> C 2.461792428 2.838870669 0.63165
> C 4.922433860 -0.001636920 0.46712
> C 6.153356720 0.708055695 0.000150032
> C 3.691861453 2.129361584 0.000149967
> C 4.922782755 2.839054473 0.47035
> C -2.459588312 4.260366023 0.000130489
> C -1.228895707 4.970349561 0.000108927
> C 0.001082483 4.260080304 0.000108924
> C 1.231770589 4.970065828 0.000131168
> C 2.461771791 4.260080654 0.000108986
> C 3.692437760 4.970346822 0.000108951
> F 1.231555657 2.178219256 3.259341253
> F 1.231547759 0.659338334 3.259346502
>
>
> K_POINTS {automatic}
> 5 5 1 0 0 0
>
> With Best Regrads
>
> Nipesh Dulal
>
> Tribhuwan university
>
> Kathmandu,Nepal
>
>
>
>
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[Pw_forum] Relaxation of florine adsorption in graphene sheet
Dear all QE users
i am doing adsorption of halogens molecule in graphene sheet but in case of
florine molecule in parallel oreintation site there comes of no convergence
in 200 iterations also. here is the input file i have used
&control
calculation='relax'
restart_mode='from_scratch'
prefix='florine_pb_relax'
outdir='/home/quantumespresso/Downloads/graphene/florine/plane_bridge',
pseudo_dir = '/home/quantumespresso/Downloads/graphene/pseudopotentials',
tstress=.true.
tprnfor=.true.
verbosity='high'
forc_conv_thr=1.0d-3
etot_conv_thr=1.0d-4
/
&SYSTEM
ibrav=4
celldm(1)=13.95
celldm(3)=2.71
nat=20
ntyp=2
ecutwfc=45.0
ecutrho=450
occupations='smearing'
smearing='mv'
degauss=0.002
vdw_corr='dft-d'
/
&ELECTRONS
diagonalization='david'
mixing_mode='plain'
electron_maxstep = 250
mixing_beta=0.6
conv_thr = 1.0D-8
/
&IONS
ion_dynamics='bfgs'
/
ATOMIC_SPECIES
C 12.011 C.pbe-rrkjus.UPF
F 18.99 F.pbe-n-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS (angstrom)
C 0.001400942 -0.001453110 0.61554
C 1.231769902 0.708444719 -0.000164578
C 2.461445114 -0.001453346 0.61603
C 3.692208579 0.708052777 0.000149947
C -1.229013376 2.129353884 0.000149939
C 0.001751031 2.838869744 0.63271
C 1.231423642 2.128967448 -0.000163848
C 2.461792428 2.838870669 0.63165
C 4.922433860 -0.001636920 0.46712
C 6.153356720 0.708055695 0.000150032
C 3.691861453 2.129361584 0.000149967
C 4.922782755 2.839054473 0.47035
C -2.459588312 4.260366023 0.000130489
C -1.228895707 4.970349561 0.000108927
C 0.001082483 4.260080304 0.000108924
C 1.231770589 4.970065828 0.000131168
C 2.461771791 4.260080654 0.000108986
C 3.692437760 4.970346822 0.000108951
F 1.231555657 2.178219256 3.259341253
F 1.231547759 0.659338334 3.259346502
K_POINTS {automatic}
5 5 1 0 0 0
With Best Regrads
Nipesh Dulal
Tribhuwan university
Kathmandu,Nepal
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Re: [Pw_forum] Regarding error during adsorption of bromine in graphene
Thank you sir.we will inform if anything same happens.
With Regards
Nipesh Dulal
Tribhuwan, university
Kathmandu, Nepal
On Mon, Jul 3, 2017 at 1:08 PM, Lorenzo Paulatto <
lorenzo.paula...@impmc.upmc.fr> wrote:
> WHen using ultrasoft pseudopotentials (as you do), this error may
> indicate that the atoms got much closer to each other than they should.
> You can try to check the last relaxed positions with xcrysden or, put
> them back in an input file and use dist.x, to verify that nothing is
> suspect.
>
> hth
>
> On 03/07/17 06:05, nipesh dulal wrote:
> > Dear QE experts
> >
> > i am doing adsorption of bromine in 3*3 graphene sheet. But there comes
> > an error after one scf cycle which is mentioned below,
> >
> >
> >
> > Writing output data file bromine_relax_pb.save
> > NEW-OLD atomic charge density approx. for the potential
> >
> > negative rho (up, down): 1.894E-04 0.000E+00
> >
> > total cpu time spent up to now is 3015.2 secs
> >
> > per-process dynamical memory: 765.2 Mb
> >
> > Self-consistent Calculation
> >
> > iteration # 1 ecut=45.00 Ry beta=0.60
> > Davidson diagonalization with overlap
> >
> >
> > Error in routine cdiaghg (332):
> > S matrix not positive definite
> >
> >
> > stopping ...
> >
> > Here is the input file i have used
> >
> > &control
> > calculation='relax'
> > restart_mode='from_scratch'
> > prefix='bromine_relax_pb'
> > outdir='/home/physics/Downloads/graphene/bromine',
> > pseudo_dir = '/home/physics/Downloads/graphene/pseudopotentials',
> > tstress=.true.
> > tprnfor=.true.
> > verbosity='high'
> > forc_conv_thr=1.0d-3
> > etot_conv_thr=1.0d-4
> > /
> > &SYSTEM
> > ibrav=4
> > celldm(1)=13.95
> > celldm(3)=2.71
> > nat=20
> > ntyp=2
> > ecutwfc=45.0
> > ecutrho=450
> > occupations='smearing'
> > smearing='mv'
> > degauss=0.002
> > vdw_corr='dft-d'
> > /
> > &ELECTRONS
> > diagonalization='david'
> > mixing_mode='plain'
> > electron_maxstep = 100
> > mixing_beta=0.6
> > conv_thr = 1.0D-8
> > /
> > &IONS
> > ion_dynamics='bfgs'
> > /
> >
> > ATOMIC_SPECIES
> > C 12.011 C.pbe-rrkjus.UPF
> > Br 79.90 Br.pbe-n-rrkjus_psl.0.2.UPF
> > ATOMIC_POSITIONS (angstrom)
> > C 0.001428319 -0.002221684 0.0
> > C 1.231420386 0.708643125 0.0
> > C 2.46214 -0.002217662 0.0
> > C 3.692093444 0.708644819 0.0
> > C -1.228907612 2.128792409 0.0
> > C 0.001083491 2.839646136 0.0
> > C 1.231766190 2.128786536 0.0
> > C 2.461756350 2.839644042 0.0
> > C 4.922778865 -0.002223457 0.0
> > C 6.152768802 0.708640258 0.0
> > C 3.692440675 2.128788864 0.0
> > C 4.922431282 2.839647087 0.0
> > C -2.459244768 4.259790447 0.0
> > C -1.229251320 4.970648411 0.0
> > C 0.001427750 4.259792429 0.0
> > C 1.231421212 4.970653053 0.0
> > C 2.462102410 4.259795383 0.0
> > C 3.692093014 4.970654542 0.0
> > Br 2.461756350 2.558726619 3.5
> > Br 2.461756350 0.278726619 3.5
> >
> > K_POINTS {automatic}
> > 5 5 1 0 0 0
> >
> >
> > With Best Regards
> > Nipesh Dulal
> > Tribhuwan University
> > Kathmandu , Nepal
> >
> >
> > ___
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> > Pw_forum@pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
>
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Université Paris 6
> phone: +33 (0)1 442 79822 / skype: paulatz
> www: http://www-int.impmc.upmc.fr/~paulatto/
> mail: 23-24/423 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
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[Pw_forum] Regarding error during adsorption of bromine in graphene
Dear QE experts
i am doing adsorption of bromine in 3*3 graphene sheet. But there comes an
error after one scf cycle which is mentioned below,
Writing output data file bromine_relax_pb.save
NEW-OLD atomic charge density approx. for the potential
negative rho (up, down): 1.894E-04 0.000E+00
total cpu time spent up to now is 3015.2 secs
per-process dynamical memory: 765.2 Mb
Self-consistent Calculation
iteration # 1 ecut=45.00 Ry beta=0.60
Davidson diagonalization with overlap
Error in routine cdiaghg (332):
S matrix not positive definite
stopping ...
Here is the input file i have used
&control
calculation='relax'
restart_mode='from_scratch'
prefix='bromine_relax_pb'
outdir='/home/physics/Downloads/graphene/bromine',
pseudo_dir = '/home/physics/Downloads/graphene/pseudopotentials',
tstress=.true.
tprnfor=.true.
verbosity='high'
forc_conv_thr=1.0d-3
etot_conv_thr=1.0d-4
/
&SYSTEM
ibrav=4
celldm(1)=13.95
celldm(3)=2.71
nat=20
ntyp=2
ecutwfc=45.0
ecutrho=450
occupations='smearing'
smearing='mv'
degauss=0.002
vdw_corr='dft-d'
/
&ELECTRONS
diagonalization='david'
mixing_mode='plain'
electron_maxstep = 100
mixing_beta=0.6
conv_thr = 1.0D-8
/
&IONS
ion_dynamics='bfgs'
/
ATOMIC_SPECIES
C 12.011 C.pbe-rrkjus.UPF
Br 79.90 Br.pbe-n-rrkjus_psl.0.2.UPF
ATOMIC_POSITIONS (angstrom)
C 0.001428319 -0.002221684 0.0
C 1.231420386 0.708643125 0.0
C 2.46214 -0.002217662 0.0
C 3.692093444 0.708644819 0.0
C -1.228907612 2.128792409 0.0
C 0.001083491 2.839646136 0.0
C 1.231766190 2.128786536 0.0
C 2.461756350 2.839644042 0.0
C 4.922778865 -0.002223457 0.0
C 6.152768802 0.708640258 0.0
C 3.692440675 2.128788864 0.0
C 4.922431282 2.839647087 0.0
C -2.459244768 4.259790447 0.0
C -1.229251320 4.970648411 0.0
C 0.001427750 4.259792429 0.0
C 1.231421212 4.970653053 0.0
C 2.462102410 4.259795383 0.0
C 3.692093014 4.970654542 0.0
Br 2.461756350 2.558726619 3.5
Br 2.461756350 0.278726619 3.5
K_POINTS {automatic}
5 5 1 0 0 0
With Best Regards
Nipesh Dulal
Tribhuwan University
Kathmandu , Nepal
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[Pw_forum] (no subject)
Hello Everyone
I have calculated the ground state energy of Sodium Atom. The final result
is -92.3063689424Ry. I have use below input file. Is it correct?
&control
calculation='relax',
verbosity='high'
prefix='sodiumrelax'
outdir='/home/quantumespresso/Downloads/graphene/adsorption'
pseudo_dir =
'/home/quantumespresso/Downloads/graphene/pseudopotentials',
tprnfor=.true.
forc_conv_thr=1.0d-3
tstress=.true.
etot_conv_thr=1.0d-4
/
&SYSTEM
ibrav=3
celldm(1)=8.906
nat=1
ntyp=1
ecutwfc=35
occupations='smearing'
smearing='mv'
nbnd =12
degauss=0.002
/
&ELECTRONS
electron_maxstep = 100
mixing_beta=0.6
conv_thr = 1.0D-8
/
&ions
/
ATOMIC_SPECIES
Na 23.0 Na.pbe-spn-rrkjus_psl.0.2.UPF
ATOMIC_POSITIONS (angstrom)
Na 0.00000 0.00000 0.000
K_POINTS {automatic}
8 8 1 0 0 0
With Best Regards
NIpesh Dulal
Kathmandu,Nepal
Trihbhuwan university
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[Pw_forum] ground state energy of Sodium atom
Hello Everyone
I have calculated the ground state energy of Sodium Atom. The final result
is -92.3063689424Ry. I have use below input file. Is it correct?
&control
calculation='relax',
verbosity='high'
prefix='sodiumrelax'
outdir='/home/quantumespresso/Downloads/graphene/adsorption'
pseudo_dir = '/home/quantumespresso/Downloads/graphene/
pseudopotentials',
tprnfor=.true.
forc_conv_thr=1.0d-3
tstress=.true.
etot_conv_thr=1.0d-4
/
&SYSTEM
ibrav=3
celldm(1)=8.906
nat=1
ntyp=1
ecutwfc=35
occupations='smearing'
smearing='mv'
nbnd =12
degauss=0.002
/
&ELECTRONS
electron_maxstep = 100
mixing_beta=0.6
conv_thr = 1.0D-8
/
&ions
/
ATOMIC_SPECIES
Na 23.0 Na.pbe-spn-rrkjus_psl.0.2.UPF
ATOMIC_POSITIONS (angstrom)
Na 0.00000 0.00000 0.000
K_POINTS {automatic}
8 8 1 0 0 0
With Best Regards
NIpesh dulal
Kathmandu, Nepal
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[Pw_forum] (no subject)
Hello Everyone
I have calculated the ground state energy of Sodium Atom. The final result
is -92.3063689424Ry. I have use below input file. Is it correct?
&control
calculation='relax',
verbosity='high'
prefix='sodiumrelax'
outdir='/home/quantumespresso/Downloads/graphene/adsorption'
pseudo_dir =
'/home/quantumespresso/Downloads/graphene/pseudopotentials',
tprnfor=.true.
forc_conv_thr=1.0d-3
tstress=.true.
etot_conv_thr=1.0d-4
/
&SYSTEM
ibrav=3
celldm(1)=8.906
nat=1
ntyp=1
ecutwfc=35
occupations='smearing'
smearing='mv'
nbnd =12
degauss=0.002
/
&ELECTRONS
electron_maxstep = 100
mixing_beta=0.6
conv_thr = 1.0D-8
/
&ions
/
ATOMIC_SPECIES
Na 23.0 Na.pbe-spn-rrkjus_psl.0.2.UPF
ATOMIC_POSITIONS (angstrom)
Na 0.00000 0.00000 0.000
K_POINTS {automatic}
8 8 1 0 0 0
With Best Regards
NIpesh Dulal
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[Pw_forum] (no subject)
Hello Everyone, For the calculation of adsorption energy of sodium atom in graphene, i am using the ground state energy of sodium -95.88087129Ry. Is it correct one? And i have calculated this value removing all cabon atoms in Na adsorbed graphene iput file. With regards NIpesh Dulal Kathmandu, Nepal ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] ground state energy of sodium atom
Hello Everyone, For the calculation of adsorption energy of sodium atom in graphene, i am using the ground state energy of sodium -95.88087129Ry. Is it correct one? And i have calculated this value removing all cabon atoms in Na adsorbed graphene iput file. With regards NIpesh Dulal Kathmandu, Nepal ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Input file correction for sodium Adsorption in Pure graphene
Dear sir, i have got output but aftersomtime it will stop and appears killed in terminal.What is the possible prefix for this system and problem? The pseudopotential problem seems fine i think. With Regards Nipesh Dulal On Mon, May 22, 2017 at 2:56 PM, Harsha Vardhan wrote: > Dear Nipesh, > > I can see that you have not given any prefix for the calculation. Kindly > avoid doing so, since the files being created will be hidden by default > when you do this, and this is undesirable, since you would like to easily > access your output files. > > Also, your output directory and the directory containing the > pseudopotential files seems to be identical. Is this the case? I request > you to check whether the pseudopotential files are actually in the > directory mentioned. > > Also report the exact issue you are facing, so that it can be easily > solved. > > Regards, > Harshavardhan > > > On Mon, May 22, 2017 at 1:22 PM, nipesh dulal > wrote: > >> hello >> Sorry not for attaching the input file.here is the input file i have used >> for the sodium adsorption. >> >> >> With Regards >> Nipesh Dulal >> Kathmandu, Nepal >> >> >> On Mon, May 22, 2017 at 12:12 PM, Giovanni Cantele < >> giovanni.cant...@spin.cnr.it> wrote: >> >>> Hi, >>> >>> there is no input file attached to your e-mail. Moreover, it would be >>> better if you give more details about what kind of problem you >>> are experiencing with your input. >>> >>> Giovanni >>> >>> On 22 May 2017, at 04:17, nipesh dulal wrote: >>> >>> Hello all, >>> >>> I am graduate student from Nepal, currently working with Quantum >>> Espresso. please check the input file i have been using for the adsorption >>> of sodium atom in graphene. >>> >>> With Best Regards >>> Nipesh Dulal >>> Kathmandu,Nepal >>> ___ >>> Pw_forum mailing list >>> Pw_forum@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.cant...@spin.cnr.it >>> Phone: +39 081 676910 <+39%20081%20676910> >>> Skype contact: giocan74 >>> >>> ResearcherID: http://www.researcherid.com/rid/A-1951-2009 >>> Web page: http://people.fisica.unina.it/~cantele >>> >>> >>> ___ >>> Pw_forum mailing list >>> Pw_forum@pwscf.org >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> >> ___ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Input file correction for sodium Adsorption in Pure graphene
hello Sorry not for attaching the input file.here is the input file i have used for the sodium adsorption. With Regards Nipesh Dulal Kathmandu, Nepal On Mon, May 22, 2017 at 12:12 PM, Giovanni Cantele < giovanni.cant...@spin.cnr.it> wrote: > Hi, > > there is no input file attached to your e-mail. Moreover, it would be > better if you give more details about what kind of problem you > are experiencing with your input. > > Giovanni > > On 22 May 2017, at 04:17, nipesh dulal wrote: > > Hello all, > > I am graduate student from Nepal, currently working with Quantum Espresso. > please check the input file i have been using for the adsorption of sodium > atom in graphene. > > With Best Regards > Nipesh Dulal > Kathmandu,Nepal > ___ > Pw_forum mailing list > Pw_forum@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.cant...@spin.cnr.it > Phone: +39 081 676910 <+39%20081%20676910> > Skype contact: giocan74 > > ResearcherID: http://www.researcherid.com/rid/A-1951-2009 > Web page: http://people.fisica.unina.it/~cantele > > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > 2by211.in Description: Binary data ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Input file correction for sodium Adsorption in Pure graphene
Hello all, I am graduate student from Nepal, currently working with Quantum Espresso. please check the input file i have been using for the adsorption of sodium atom in graphene. With Best Regards Nipesh Dulal Kathmandu,Nepal ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Regarding installation of Quantum Espresso
Hi there, I am new user to MacBook Air. Therefore, I am finding it difficult to install Quantum Espresso. I am writing this email seeking help for the installation procedure. Looking forward to your response. Regards, Nipesh Dulal, St. Xavier’s College, Physics Council. Kathmandu, Nepal ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Intact
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