[Pw_forum] question on constraint magnetic moment calculation

[Pang Rui]

Yes and No.
If one just changes the target amplitude and recalculates, the constraint
energy will change little, and the magnetic moment will get reduced.
But if one switches to constrained_magnetization="atomic direction"(give
up constraining on amplitude) and restart from the file, the constraint
energy will get reduced to the order of 0.01Ry, however cannot go smaller.
I think it is still a little large to be used in calculating magnetic
coupling constants, isn`t it? So do you have any suggestion?   
On Fri, 4 Jul 2014 16:56:04 +0200, Gabriele Sclauzero
 wrote:
> OK, but here you are showing a different case where you fix the local 
> magnetic moment (as a vector)...
> 
> In this case, for some reason the local moment along z is still a bit 
> far from the target of 2.8, therefore the penalty energy is still large 
> (also given the large value of the lambda prefactor). Does it work with 
> a smaller constrained moment, say 2.5?
> 
> GS
> 
> On 07/04/2014 04:31 PM, Pang Rui wrote:
>> Dear Gabriele Sclauzero:
>> I covered the output, so I gave a new one with the same problems.The
>> input
>> file can be seen in the end. The only difference is the angle and
>> amplitude. The scf converged after 59 steps(In default conv_thr). The
>> output of the magnetic moment is as followed
>>
>>
==
>>   atom number1 relative position :0.3750   0.   0.
>>   charge :13.367288
>>   magnetization :  0.0001220.762.717489
>>   magnetization/charge:0.090.060.203294
>>   polar coord.: r, theta, phi [deg] : 2.7174890.003039
>> 31.837662
>>   constrained moment : 0.000.002.80
>>
>>
>>
==
>>
>>
>>
==
>>   atom number2 relative position :0.6250   0.   0.
>>   charge :13.367507
>>   magnetization :  0.0001650.0001742.717217
>>   magnetization/charge:0.120.130.203270
>>   polar coord.: r, theta, phi [deg] : 2.7172170.005053
>> 46.399234
>>   constrained moment : 0.000.002.80
>>
>>
>>
==
>> But the constraint energy (Ryd) = 2.04918119.
>> The question is, the lambda has been quite large, scf problems will
occur
>> if it is increased. But the constraint energy is still large. How can I
>> get
>> both constraint energy and scf converged in a constraint magnetic
moment
>> calculation?
>> Thanks for the reply.
>>   
>> INPUTFILE:
>>   &control
>>  pseudo_dir = "~/pr/QE5/pseudo"
>>  outdir="./",
>>  calculation="scf",
>>   /
>>   &system
>>  ibrav=  0, nat=  2, ntyp= 2,
>>  ecutwfc = 280.0,
>>  occupations='smearing',
>>  degauss=0.001,
>>  smearing='gauss'
>>  starting_magnetization(1)=2.8
>>  starting_magnetization(2)=2.8
>>  angle1(1)=0.0
>>  angle1(2)=0.0
>>  angle2(1)=0.0
>>  angle2(2)=0.0
>>  constrained_magnetization="atomic"
>>  noncolin=.ture.
>>  lambda=150.0
>>  nosym=.true.
>> /
>>   &electrons
>>  mixing_beta = 0.1
>>  electron_maxstep=200
>>   /
>> ATOMIC_SPECIES
>> Fe1 56 Fe.pbe-sp-hgh.UPF
>> Fe2 56 Fe.pbe-sp-hgh.UPF
>> ATOMIC_POSITIONS angstrom
>> Fe1 3.0 0.0 0.0
>> Fe2 5.0 0.0 0.0
>> K_POINTS automatic
>> 1 1 1 0 0 0
>> CELL_PARAMETERS angstrom
>>  8.00.0.
>>  0.0 8.00.
>>  0.0 0.0 8.0

-- 
PostDoc
Department of Physics, South University of Science and Technology of China

[Pw_forum] question on constraint magnetic moment calculation

[Pang Rui]

Dear Gabriele Sclauzero:
I covered the output, so I gave a new one with the same problems.The input
file can be seen in the end. The only difference is the angle and
amplitude. The scf converged after 59 steps(In default conv_thr). The
output of the magnetic moment is as followed

==
 atom number1 relative position :0.3750   0.   0.
 charge :13.367288
 magnetization :  0.0001220.762.717489
 magnetization/charge:0.090.060.203294
 polar coord.: r, theta, phi [deg] : 2.7174890.003039  
31.837662
 constrained moment : 0.000.002.80


==


==
 atom number2 relative position :0.6250   0.   0.
 charge :13.367507
 magnetization :  0.0001650.0001742.717217
 magnetization/charge:0.120.130.203270
 polar coord.: r, theta, phi [deg] : 2.7172170.005053  
46.399234
 constrained moment : 0.000.002.80


==
But the constraint energy (Ryd) = 2.04918119.
The question is, the lambda has been quite large, scf problems will occur
if it is increased. But the constraint energy is still large. How can I get
both constraint energy and scf converged in a constraint magnetic moment
calculation?
Thanks for the reply. 
 
INPUTFILE:
 &control
pseudo_dir = "~/pr/QE5/pseudo"
outdir="./",
calculation="scf",
 /
 &system
ibrav=  0, nat=  2, ntyp= 2,
ecutwfc = 280.0,
occupations='smearing', 
degauss=0.001,
smearing='gauss' 
starting_magnetization(1)=2.8
starting_magnetization(2)=2.8
angle1(1)=0.0
angle1(2)=0.0
angle2(1)=0.0
angle2(2)=0.0
constrained_magnetization="atomic"
noncolin=.ture.
lambda=150.0
nosym=.true.
/
 &electrons
mixing_beta = 0.1
electron_maxstep=200
 /
ATOMIC_SPECIES
Fe1 56 Fe.pbe-sp-hgh.UPF
Fe2 56 Fe.pbe-sp-hgh.UPF
ATOMIC_POSITIONS angstrom
Fe1 3.0 0.0 0.0
Fe2 5.0 0.0 0.0
K_POINTS automatic
1 1 1 0 0 0
CELL_PARAMETERS angstrom
8.00.0.
0.0 8.00.
0.0 0.0 8.0


On Fri, 4 Jul 2014 13:36:09 +0200, Gabriele Sclauzero
 wrote:
> Dear Pang Rui,
> 
>  It's difficult to judge just from the input. Has the scf converged?

> What are the final values of theta for the two atoms? Can you report the

> relevant part of the output?
> 
> GS
> 
> On 06/28/2014 11:40 AM, Pang Rui wrote:
>> Dear all
>> Could anyone gave me some suggestion to do the constraint magnetic
moment
>> calculation?
>> I followed the constraint magnetic moment calculation of the following
>> handson with PWSCF.
>> http://www.vasp.at/vasp-workshop/slides/handsonIV.pdf
>> VASP uses the same method of PWSCF on constraint MM. However, I found
the
>> constraint energy is difficult to go zero. In the handson, they use
>> lambda=50eV, got a constraint energy of 0.22591E-03eV. I used
>> lambda=150Ry,
>> but got a constraint energy=0.35Ry. Even PWSCF is different with VASP
on
>> some detail, I think it is not reasonable for two codes showing so
large
>> difference. So could anyone point the unreasonable part of my input
file?
>> Or give me some suggestion? This puzzled me for quite a long time.
>> The following is the input file.
>> &system
>>  ibrav=  0, nat=  2, ntyp= 2,
>>  ecutwfc = 80.0,
>>  occupations='smearing',
>>  degauss=0.001,
>>  smearing='gauss'
>>  starting_magnetization(1)=2.5
>>  starting_magnetization(2)=2.5
>>  angle1(1)=0.0
>>  angle1(2)=45.0
>>  angle2(1)=0.0
>>  angle2(2)=90.0
>>  constrained_magnetization="atomic direction"
>>  noncolin=.ture.
>>  lambda=150.0
>>  nosym=.true.
>> /
>>   &electrons
>>  mixing_beta = 0.1
>>  electron_maxstep=200
>>  startingwfc='file'
>>  startingpot='file'
>>   /
>> ATOMIC_SPECIES
>>   Fe1 56 Fe.pbe-spn-kjpaw_psl.0.2.1.UPF
>>   Fe2 56 Fe.pbe-spn-kjpaw_psl.0.2.1.UPF
>> ATOMIC_POSITIONS angstrom
>> Fe1 3.0 0.0 0.0
>> Fe2 5.0 0.0 0.0
>> K_POINTS automatic
>> 1 1 1 0 0 0
>> CELL_PARAMETERS angstrom
>>  8.00.0.
>>  0.0 8.00.
>>  0.0 0.0 8.0
>>
>> PS1: I found the PWSCF used starting_magnetization as
>> magnetization/charge
>> for generating initial wave function,but used it as magnetization in
>> constraint MM. So I set 2.5 for them.
>> PS2: The startingwfc is of a smaller lambda calculation.

-- 
PostDoc
Department of Physics, South University of Science and Technology of China

[Pw_forum] question on constraint magnetic moment calculation

[Pang Rui]

Dear Nguyen Chuong
It puzzled me for quite a long time. But I have checked the relation of
the output constraint energy and the output magnetic moment, and
experienced several calculations with QE5.0.2. It seemed that that when
the
starting magnetizations are interpreted as the target values of
magnetization moments in a constained calculation, they are in unit of
Bohr
not Bohr/e. And their meaning is magnetic moment rather than magnetic
moment over charge. "Values range of starting_magnetization at -1 (all
spin
down for the valence electrons of atom) to 1 (all spin-up)" is only true
when they are used to generate trial wave functions. You can check this by
run the inputfile. If I have misunderstandings, Please tell me.


On Fri, 4 Jul 2014 15:44:21 +0400, Nguyen Chuong

wrote:
> Dear Pang Rui,
> 
> starting_magnetization on atomic type i in a spin polarized calculation
> (such as nspin=2). Values range of starting_magnetization at -1 (all
spin
> down for the valence electrons of atom) to 1 (all spin-up).
> Following this link:
> 
>
http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idp113952
> 
> 
> On Fri, Jul 4, 2014 at 3:36 PM, Gabriele Sclauzero <
> gabriele.sclauzero at mat.ethz.ch> wrote:
> 
>> Dear Pang Rui,
>>
>>  It's difficult to judge just from the input. Has the scf
converged?
>> What are the final values of theta for the two atoms? Can you report
the
>> relevant part of the output?
>>
>> GS
>>
>> On 06/28/2014 11:40 AM, Pang Rui wrote:
>> > Dear all
>> > Could anyone gave me some suggestion to do the constraint magnetic
>> > moment
>> > calculation?
>> > I followed the constraint magnetic moment calculation of the
following
>> > handson with PWSCF.
>> > http://www.vasp.at/vasp-workshop/slides/handsonIV.pdf
>> > VASP uses the same method of PWSCF on constraint MM. However, I found
>> > the
>> > constraint energy is difficult to go zero. In the handson, they use
>> > lambda=50eV, got a constraint energy of 0.22591E-03eV. I used
>> lambda=150Ry,
>> > but got a constraint energy=0.35Ry. Even PWSCF is different with VASP
>> > on
>> > some detail, I think it is not reasonable for two codes showing so
>> > large
>> > difference. So could anyone point the unreasonable part of my input
>> > file?
>> > Or give me some suggestion? This puzzled me for quite a long time.
>> > The following is the input file.
>> > &system
>> >  ibrav=  0, nat=  2, ntyp= 2,
>> >  ecutwfc = 80.0,
>> >  occupations='smearing',
>> >  degauss=0.001,
>> >  smearing='gauss'
>> >  starting_magnetization(1)=2.5
>> >  starting_magnetization(2)=2.5
>> >  angle1(1)=0.0
>> >  angle1(2)=45.0
>> >  angle2(1)=0.0
>> >  angle2(2)=90.0
>> >  constrained_magnetization="atomic direction"
>> >  noncolin=.ture.
>> >  lambda=150.0
>> >  nosym=.true.
>> > /
>> >   &electrons
>> >  mixing_beta = 0.1
>> >  electron_maxstep=200
>> >  startingwfc='file'
>> >  startingpot='file'
>> >   /
>> > ATOMIC_SPECIES
>> >   Fe1 56 Fe.pbe-spn-kjpaw_psl.0.2.1.UPF
>> >   Fe2 56 Fe.pbe-spn-kjpaw_psl.0.2.1.UPF
>> > ATOMIC_POSITIONS angstrom
>> > Fe1 3.0 0.0 0.0
>> > Fe2 5.0 0.0 0.0
>> > K_POINTS automatic
>> > 1 1 1 0 0 0
>> > CELL_PARAMETERS angstrom
>> >  8.00.0.
>> >  0.0 8.00.
>> >  0.0 0.0 8.0
>> >
>> > PS1: I found the PWSCF used starting_magnetization as
>> magnetization/charge
>> > for generating initial wave function,but used it as magnetization in
>> > constraint MM. So I set 2.5 for them.
>> > PS2: The startingwfc is of a smaller lambda calculation.
>>
>>
>> --
>> Dr. Gabriele Sclauzero
>> ETH Zurich
>> Materials Theory
>> HIT G 43.2
>> Wolfgang-Pauli-Str. 27
>> 8093 Z?rich, Switzerland
>>
>> Phone +41 44 633 94 10
>> Fax +41 44 633 14 59
>> gabriele.sclauzero at mat.ethz.ch
>> http://www.theory.mat.ethz.ch/people/postdocs/gsclauze
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>

-- 
PostDoc
Department of Physics, South University of Science and Technology of China

[Pw_forum] （无主题）

[Pang Rui]

Dear Nguyen Chuong
It puzzled me for quite a long time. But I have checked the relation of
the output constraint energy and the output magnetic moment, and
experienced several calculations with QE5.0.2. It seemed that that when the
starting magnetizations are interpreted as the target values of
magnetization moments in a constained calculation, they are in unit of Bohr
not Bohr/e. And their meaning is magnetic moment rather than magnetic
moment over charge. "Values range of starting_magnetization at -1 (all spin
down for the valence electrons of atom) to 1 (all spin-up)" is only true
when they are used to generate trial wave functions. You can check this by
run the inputfile. If I have misunderstandings, Please tell me.
-- 
PostDoc
Department of Physics, South University of Science and Technology of China

[Pw_forum] Fwd: phononi

[Masoud Avi]

Hi, dear all
I did run the phonon, and there is the problem in result. the part of optic
is unusual. Image've attached information and image.
please help me
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[Pw_forum] about projwfc.x parallelization.

[Paolo Giannozzi]

On Fri, 2014-07-04 at 17:54 +0300, Mutlu COLAKOGULLARI wrote:

> QUESTION: Why this difference is happening while the exact 
> parallelization is setted up as "-nk 1 -nd 1 -nb 1 -nt 1"?

because there are two different routines, one for serial
diagonalization, the other for parallel diagonalization.
The former is called if you explicitly set -nd 1, i.e. 
number of processors for linear algebra parallelization = 1; 
the latter is called if you do not specify a value for -nd 
because the code assumes -nd 4 (4 is the largest square integer
contained in the number of processors, 8 in this case).

You may argue "while do they use different outputs"? The
answer is "for no good reason". Likely some changes to make 
the output more readable have been made in one routine but
not in the other

Paolo
-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222 

[Pw_forum] phononi

[Sanjeev Gupta]

Hello

Only looking figure, we can not say. plz post your input and output.


bests
sanjeev


On Fri, Jul 4, 2014 at 6:20 PM, Masoud Avi  wrote:

> Hi, dear all
> I did run the phonon, and there is the problem in result. the part of
> optic is unusual. Image've attached it.
> please help me
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
With Best Regards,


Dr. Sanjeev Kumar Gupta
Fulbright Post-Doctoral Scholar
Dept. of Physics
Michigan Technological University
1400 Townsend Drive, Houghton
MI 49931, USA

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[Pw_forum] about projwfc.x parallelization.

[Mutlu COLAKOGULLARI]

Hello,

I was playing with PP/example02 and I realized a difference (I am using 
the latest svn version)...I given eye to projwfc.f90 but I couldn't find 
the solution...I think I am missing something but what?

PROBLEM:

If I use the "mpirun -n 8 projwfc.x 

[Pw_forum] phononi

[Masoud Avi]

Hi, dear all
I did run the phonon, and there is the problem in result. the part of optic
is unusual. Image've attached it.
please help me
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[Pw_forum] Fwd: phononi

[Maksim Markov]

Dear Masoud Avi,

Your scf calculations are not converged. You have an extremely small value
of smearing parameter and too small grid of k points.

Please, choose a reasonable values of parameters in calculations.

Best regards,

Maksim Markov, Doctorant
Laboratoire des Solides Irradies
Ecole Polytechnique

Route de Saclay
91128 Palaiseau

tel: +33 1 69 33 44 97

[Pw_forum] question on constraint magnetic moment calculation

[Gabriele Sclauzero]

OK, but here you are showing a different case where you fix the local 
magnetic moment (as a vector)...

In this case, for some reason the local moment along z is still a bit 
far from the target of 2.8, therefore the penalty energy is still large 
(also given the large value of the lambda prefactor). Does it work with 
a smaller constrained moment, say 2.5?

GS

On 07/04/2014 04:31 PM, Pang Rui wrote:
> Dear Gabriele Sclauzero:
> I covered the output, so I gave a new one with the same problems.The input
> file can be seen in the end. The only difference is the angle and
> amplitude. The scf converged after 59 steps(In default conv_thr). The
> output of the magnetic moment is as followed
>
> ==
>   atom number1 relative position :0.3750   0.   0.
>   charge :13.367288
>   magnetization :  0.0001220.762.717489
>   magnetization/charge:0.090.060.203294
>   polar coord.: r, theta, phi [deg] : 2.7174890.003039
> 31.837662
>   constrained moment : 0.000.002.80
>
>
> ==
>
>
> ==
>   atom number2 relative position :0.6250   0.   0.
>   charge :13.367507
>   magnetization :  0.0001650.0001742.717217
>   magnetization/charge:0.120.130.203270
>   polar coord.: r, theta, phi [deg] : 2.7172170.005053
> 46.399234
>   constrained moment : 0.000.002.80
>
>
> ==
> But the constraint energy (Ryd) = 2.04918119.
> The question is, the lambda has been quite large, scf problems will occur
> if it is increased. But the constraint energy is still large. How can I get
> both constraint energy and scf converged in a constraint magnetic moment
> calculation?
> Thanks for the reply.
>   
> INPUTFILE:
>   &control
>  pseudo_dir = "~/pr/QE5/pseudo"
>  outdir="./",
>  calculation="scf",
>   /
>   &system
>  ibrav=  0, nat=  2, ntyp= 2,
>  ecutwfc = 280.0,
>  occupations='smearing',
>  degauss=0.001,
>  smearing='gauss'
>  starting_magnetization(1)=2.8
>  starting_magnetization(2)=2.8
>  angle1(1)=0.0
>  angle1(2)=0.0
>  angle2(1)=0.0
>  angle2(2)=0.0
>  constrained_magnetization="atomic"
>  noncolin=.ture.
>  lambda=150.0
>  nosym=.true.
> /
>   &electrons
>  mixing_beta = 0.1
>  electron_maxstep=200
>   /
> ATOMIC_SPECIES
> Fe1 56 Fe.pbe-sp-hgh.UPF
> Fe2 56 Fe.pbe-sp-hgh.UPF
> ATOMIC_POSITIONS angstrom
> Fe1 3.0 0.0 0.0
> Fe2 5.0 0.0 0.0
> K_POINTS automatic
> 1 1 1 0 0 0
> CELL_PARAMETERS angstrom
>  8.00.0.
>  0.0 8.00.
>  0.0 0.0 8.0


-- 
Dr. Gabriele Sclauzero
ETH Zurich
Materials Theory
HIT G 43.2
Wolfgang-Pauli-Str. 27
8093 Z?rich, Switzerland

Phone +41 44 633 94 10
Fax +41 44 633 14 59
gabriele.sclauzero at mat.ethz.ch
http://www.theory.mat.ethz.ch/people/postdocs/gsclauze

[Pw_forum] question on constraint magnetic moment calculation

[Nguyen Chuong]

Dear Pang Rui,

starting_magnetization on atomic type i in a spin polarized calculation
(such as nspin=2). Values range of starting_magnetization at -1 (all spin
down for the valence electrons of atom) to 1 (all spin-up).
Following this link:

http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idp113952


On Fri, Jul 4, 2014 at 3:36 PM, Gabriele Sclauzero <
gabriele.sclauzero at mat.ethz.ch> wrote:

> Dear Pang Rui,
>
>  It's difficult to judge just from the input. Has the scf converged?
> What are the final values of theta for the two atoms? Can you report the
> relevant part of the output?
>
> GS
>
> On 06/28/2014 11:40 AM, Pang Rui wrote:
> > Dear all
> > Could anyone gave me some suggestion to do the constraint magnetic moment
> > calculation?
> > I followed the constraint magnetic moment calculation of the following
> > handson with PWSCF.
> > http://www.vasp.at/vasp-workshop/slides/handsonIV.pdf
> > VASP uses the same method of PWSCF on constraint MM. However, I found the
> > constraint energy is difficult to go zero. In the handson, they use
> > lambda=50eV, got a constraint energy of 0.22591E-03eV. I used
> lambda=150Ry,
> > but got a constraint energy=0.35Ry. Even PWSCF is different with VASP on
> > some detail, I think it is not reasonable for two codes showing so large
> > difference. So could anyone point the unreasonable part of my input file?
> > Or give me some suggestion? This puzzled me for quite a long time.
> > The following is the input file.
> > &system
> >  ibrav=  0, nat=  2, ntyp= 2,
> >  ecutwfc = 80.0,
> >  occupations='smearing',
> >  degauss=0.001,
> >  smearing='gauss'
> >  starting_magnetization(1)=2.5
> >  starting_magnetization(2)=2.5
> >  angle1(1)=0.0
> >  angle1(2)=45.0
> >  angle2(1)=0.0
> >  angle2(2)=90.0
> >  constrained_magnetization="atomic direction"
> >  noncolin=.ture.
> >  lambda=150.0
> >  nosym=.true.
> > /
> >   &electrons
> >  mixing_beta = 0.1
> >  electron_maxstep=200
> >  startingwfc='file'
> >  startingpot='file'
> >   /
> > ATOMIC_SPECIES
> >   Fe1 56 Fe.pbe-spn-kjpaw_psl.0.2.1.UPF
> >   Fe2 56 Fe.pbe-spn-kjpaw_psl.0.2.1.UPF
> > ATOMIC_POSITIONS angstrom
> > Fe1 3.0 0.0 0.0
> > Fe2 5.0 0.0 0.0
> > K_POINTS automatic
> > 1 1 1 0 0 0
> > CELL_PARAMETERS angstrom
> >  8.00.0.
> >  0.0 8.00.
> >  0.0 0.0 8.0
> >
> > PS1: I found the PWSCF used starting_magnetization as
> magnetization/charge
> > for generating initial wave function,but used it as magnetization in
> > constraint MM. So I set 2.5 for them.
> > PS2: The startingwfc is of a smaller lambda calculation.
>
>
> --
> Dr. Gabriele Sclauzero
> ETH Zurich
> Materials Theory
> HIT G 43.2
> Wolfgang-Pauli-Str. 27
> 8093 Z?rich, Switzerland
>
> Phone +41 44 633 94 10
> Fax +41 44 633 14 59
> gabriele.sclauzero at mat.ethz.ch
> http://www.theory.mat.ethz.ch/people/postdocs/gsclauze
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Nguyen Van Chuong
PhD Student,
Department of Physics,
Don State Technical University.
Rostov on Don, Russia
Group Graphene
Email: chuongnguyen11 at gmail.com or c hnguyen at d
stu.edu.ru
Website: http://cpuphys86.webs.com/
Phone mobile: +7 905 45 94 888
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[Pw_forum] problem in plotting fermi surface using xcrysden for 2D material

[Anjali Singh]

Even taking k-point more than 1 in non-periodic system is not solving the
problem.



On Thu, Jul 3, 2014 at 1:14 PM, Anjali Singh 
wrote:

> Hello Everyone,
>
> I am getting problem in plotting fermi surface for 2D material.
> The particular band which is overlapping with fermi level.
> when I am trying to plot it, xcrysden is getting crashed.
>
> Can somebody help me?
>
> --
> With Thanks and Regards
> Anjali Singh
>
>


-- 
With Thanks and Regards
Anjali Singh
Material Theory Group
Theoretical Science Unit
Jawaharlal Nehru Centre for Advanced Scientific Research
Jakkur,Bangalore 560 064
India
email id : anjalisinghromi at gmail.com
phone no:+91-89703-58107
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[Pw_forum] question on constraint magnetic moment calculation

[Gabriele Sclauzero]

Dear Pang Rui,

 It's difficult to judge just from the input. Has the scf converged? 
What are the final values of theta for the two atoms? Can you report the 
relevant part of the output?

GS

On 06/28/2014 11:40 AM, Pang Rui wrote:
> Dear all
> Could anyone gave me some suggestion to do the constraint magnetic moment
> calculation?
> I followed the constraint magnetic moment calculation of the following
> handson with PWSCF.
> http://www.vasp.at/vasp-workshop/slides/handsonIV.pdf
> VASP uses the same method of PWSCF on constraint MM. However, I found the
> constraint energy is difficult to go zero. In the handson, they use
> lambda=50eV, got a constraint energy of 0.22591E-03eV. I used lambda=150Ry,
> but got a constraint energy=0.35Ry. Even PWSCF is different with VASP on
> some detail, I think it is not reasonable for two codes showing so large
> difference. So could anyone point the unreasonable part of my input file?
> Or give me some suggestion? This puzzled me for quite a long time.
> The following is the input file.
> &system
>  ibrav=  0, nat=  2, ntyp= 2,
>  ecutwfc = 80.0,
>  occupations='smearing',
>  degauss=0.001,
>  smearing='gauss'
>  starting_magnetization(1)=2.5
>  starting_magnetization(2)=2.5
>  angle1(1)=0.0
>  angle1(2)=45.0
>  angle2(1)=0.0
>  angle2(2)=90.0
>  constrained_magnetization="atomic direction"
>  noncolin=.ture.
>  lambda=150.0
>  nosym=.true.
> /
>   &electrons
>  mixing_beta = 0.1
>  electron_maxstep=200
>  startingwfc='file'
>  startingpot='file'
>   /
> ATOMIC_SPECIES
>   Fe1 56 Fe.pbe-spn-kjpaw_psl.0.2.1.UPF
>   Fe2 56 Fe.pbe-spn-kjpaw_psl.0.2.1.UPF
> ATOMIC_POSITIONS angstrom
> Fe1 3.0 0.0 0.0
> Fe2 5.0 0.0 0.0
> K_POINTS automatic
> 1 1 1 0 0 0
> CELL_PARAMETERS angstrom
>  8.00.0.
>  0.0 8.00.
>  0.0 0.0 8.0
>
> PS1: I found the PWSCF used starting_magnetization as magnetization/charge
> for generating initial wave function,but used it as magnetization in
> constraint MM. So I set 2.5 for them.
> PS2: The startingwfc is of a smaller lambda calculation.


-- 
Dr. Gabriele Sclauzero
ETH Zurich
Materials Theory
HIT G 43.2
Wolfgang-Pauli-Str. 27
8093 Z?rich, Switzerland

Phone +41 44 633 94 10
Fax +41 44 633 14 59
gabriele.sclauzero at mat.ethz.ch
http://www.theory.mat.ethz.ch/people/postdocs/gsclauze

[Pw_forum] electron phonon coupling constant with imaginary freq

[Myungchul Jung]

Dear users and developers,

Hello,
I calculated electron phonon coupling(EPC) constant of a superconducting
system.
However, the phonon dispersion shows some imaginary frequencies.
In this case, can I get the reasonable EPC constant?
Please, give any comment.

Thank you, in advance.


Myung-Chul
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[Pw_forum] << calculation stopped? >>

[I. Camps]

Hello,

I am new to QuantumEspresso.

After reading the documentation and some tutorials, I setup an input file
to optimize the atomic position of TiO2 using the HSE06
exchange-correlation functional.

After some time calculating, the calculation stopped. I look for the output
files, but anyone is updated since 01, July and the "ps aux" command shows
that the processors are heavily used.

There is a way to know what is happening?

Bellow is the input file used and the last output lines. I am running in
parallel using Intel MPI with 6 processors.

Regards,

I. Camps

#
# INPUT
#
&control
calculation = 'relax',
restart_mode='from_scratch',
prefix= atom_relax_TiO2,
pseudo_dir = '/software/QuantumEspresso-5.1/pseudo',
outdir= './'
/
&system
ibrav= 6,
A = 3.784200, B = 3.784200, C = 9.514600,
cosAB = 0,cosAC = 0, cosBC = 0,
nat= 12, ntyp= 2,
input_dft = hse,
ecutwfc = 30.D0,
ecutrho = 150.D0,
/
&electrons
diagonalization='david'
mixing_mode = 'plain'
mixing_beta = 0.7D0
conv_thr =  1.0D-5
/
&IONS
/
ATOMIC_SPECIES
   Ti   47.86700  Ti.pbe-sp-van_ak.UPF
O   15.99900  O.pbe-van_ak.UPF
ATOMIC_POSITIONS alat
   Ti  0.00.000600.10390
   Ti  0.500400.500400.499984040
   Ti  0.501100.002800.750006430
   Ti  0.00.5000125000.249978710
O  0.00.093000.172513310
O  0.50.498800.672503930
O  0.50.000200.577487260
O  0.50.499800.327468390
O  0.50.000200.922522080
O  0.00.499500.077478590
O  0.000700.000200.827498390
O  0.000200.502600.422492550
K_POINTS automatic
  8 8 8   1 1 1


#
# OUTPUT
#

Davidson diagonalization with overlap
 ethr =  1.02E-07,  avg # of iterations =  6.2

 negative rho (up, down):  2.672E-03 0.000E+00

 total cpu time spent up to now is 1701.9 secs

 iteration # 41 ecut=30.00 Ry beta=0.70
 Davidson diagonalization with overlap
 ethr =  1.65E-08,  avg # of iterations =  5.4

 negative rho (up, down):  2.688E-03 0.000E+00

 total cpu time spent up to now is 1742.4 secs

 End of self-consistent calculation

 Number of k-points >= 100: set verbosity='high' to print the bands.

 highest occupied level (ev): 9.7759

 convergence has been achieved in  41 iterations
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[Pw_forum] Could the TDDFT be used to calculate the inorganic semiconductor?

[shuai]

Dear all,

I'm a newbie and trying to calculate the optical property of inorganic 
semiconductor.
I noticed that the epsilon.x code could be used to the dielectric 
function, but doesn't implement in USPP. According to the previous 
advices in this forum, the TDDFT code would be an alternative. But I 
found from the publications that the TDDFT is commonly used to molecules 
(such as organic dyes).
So I wonder the TDDFT code can be used to calculate the inorganic 
semiconductor?

Thanks in advance.

Shuai

-- 
Graduate student
Graduate School of Life Science and Systems Engineering
Kyushu Institute of Technology, Japan

[Pw_forum] Could the TDDFT be used to calculate the inorganic semiconductor?

[H.Y Geoffrey Tse]

Dear Shuai,

Could you not use the norm-conserving pseudopotential 
in calculating optical properties with epsilon.x instead?

Geoffrey
Peking University

-Original Message-
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-boun...@pwscf.org] On
Behalf Of shuai
Sent: 04 July 2014 09:18
To: PWSCF Forum
Subject: [Pw_forum] Could the TDDFT be used to calculate the inorganic
semiconductor?

Dear all,

I'm a newbie and trying to calculate the optical property of inorganic
semiconductor.
I noticed that the epsilon.x code could be used to the dielectric function,
but doesn't implement in USPP. According to the previous advices in this
forum, the TDDFT code would be an alternative. But I found from the
publications that the TDDFT is commonly used to molecules (such as organic
dyes).
So I wonder the TDDFT code can be used to calculate the inorganic
semiconductor?

Thanks in advance.

Shuai

--
Graduate student
Graduate School of Life Science and Systems Engineering Kyushu Institute of
Technology, Japan

___
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Pw_forum at pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Do we need to saturate the dangling bonds? and how to add vacuum?

[siddheshwar chopra]

; C  1.054792.008523.47732
> C  1.776863.287393.82408
> C  1.101084.505413.73187
> C  1.751185.697374.05365
> C  1.012297.029193.87452
> C  1.693448.191514.54589
> C  1.032589.502604.69803
> C  1.61143   10.443114.85521
> C  0.98621   11.677484.67789
> C  1.69458   12.873884.81602
> C  0.90936   14.117845.14714
> C  1.60069   15.254065.14371
> C  1.01600   16.512885.61606
> C  1.80209   17.562765.85799
> C  1.19302   18.839566.36031
> C  1.686490.835003.54930
> K_POINTS automatic
>   4 4 1   1 1 1
>
> Any help would be appreciated.
>
> Kind Regards,
>
> --
> Dr. Siddheshwar chopra,
> M.Sc., Ph.D (Physics)
> Assistant Professor (Physics),
> Amity University, Noida, India.
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org<mailto:Pw_forum at pwscf.org>
> http://pwscf.org/mailman/listinfo/pw_forum
>
>
> Dr. Gabriele Sclauzero
> Materials Theory - ETHZ
> ETH Zurich, HIT G 43.2
> Wolfgang-Pauli-Str. 27
> 8093 Z?rich, Switzerland
>
> Phone +41 44 633 94 10
> Fax +41 44 633 14 59
> gabriele.sclauzero at mat.ethz.ch<mailto:gabriele.sclauzero at mat.ethz.ch>
> www.theory.mat.ethz.ch
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
*Dr. Siddheshwar chopra,*


*M.Sc., Ph.D (Physics)Assistant Professor (Physics),*
*Amity University, Noida, India.*
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[Pw_forum] calculating the third-order expansion coefficients

[Paolo Giannozzi]

PHonon/examples/example13/README contains some info.
The link to the PhD thesis repository is broken:
the correct link is http://digitallibrary.sissa.it

Paolo

On Fri, 2014-07-04 at 08:38 +0800, ?ric Germaneau wrote:
> Dear all,
> 
> I'm trying to understand how to use D3 code in order to calculate the
> third-order expansion coefficients.
> I ran the example13 provided in PHonon package, however I can't figure
> how to compute the C_{x,y,z} tensor components, B_ and I_ .
> Can someone provide some references about since?
> 
> Thank you,
>  
>   ?ric.
> 
> -- 
> ?ric Germaneau (???), Specialist
> Center for High Performance Computing
> Shanghai Jiao Tong University
> Room 205 Network Center, 800 Dongchuan Road, Shanghai 200240 China
> M:germaneau at sjtu.edu.cn P:+86-136-4161-6480 W:http://hpc.sjtu.edu.cn 
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Do we need to saturate the dangling bonds? and how to add vacuum?

[Sclauzero Gabriele]

You can "add" vacuum by increasing the cell size along z. In the ibrav=4 case 
this can be accomplished by increasing the celldm(3) parameter by a suitable 
amount. See also here:
http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idp82000

HTH

GS





Sir, I am unable to understand how to add VACUUM in the input file of PWscf. 
While using PWGUI, I need to enter cell parameters only when ibrav=0. Here I 
understand that I could add vacuum in z-direction. But if I use ibrav=4, then I 
am only supposed to add atomic positions. This is what I am unable to 
understand. How do I enter vacuum in this case.
I use AVOGADRO to draw the geometry.
Any help would be welcomed.

Kind Regards,



Dr. Gabriele Sclauzero
Materials Theory - ETHZ
ETH Zurich, HIT G 43.2
Wolfgang-Pauli-Str. 27
8093 Z?rich, Switzerland

Phone +41 44 633 94 10
Fax +41 44 633 14 59
gabriele.sclauzero at mat.ethz.ch
www.theory.mat.ethz.ch

[Pw_forum] calculating the third-order expansion coefficients

[Éric Germaneau]

Dear all,

I'm trying to understand how to use D3 code in order to calculate the 
third-order expansion coefficients.
I ran the example13 provided in PHonon package, however I can't figure 
how to compute the C_{x,y,z} tensor components, B_ and I_ .
Can someone provide some references about since?

Thank you,

   ?ric.

-- 
?ric Germaneau (???), Specialist
Center for High Performance Computing
Shanghai Jiao Tong University
Room 205 Network Center, 800 Dongchuan Road, Shanghai 200240 China
M:germaneau at sjtu.edu.cn P:+86-136-4161-6480 W:http://hpc.sjtu.edu.cn
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