Re: [Pw_forum] (no subject)

[Sanjeev Gupta]

hello, monolayer is 2D structure hence it need 4*4*1.



On Wed, Jul 1, 2015 at 3:56 PM, ashkan shekaari  wrote:

> Dear users
> Does the 4*4*4 q mesh result in values different from 4*4*1 for a
> monolayer?
> Which is true or more exact?
>
> Kind regards
> Ashkan Shekaari
> Tell: +98 933 459 7122; +98 921 346 7384
>
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>



-- 
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] HSE with USPP

[Xiaoming Wang]

Hello qe users and developers,

 

I am trying the new feature as in QE-5.2.0, which implement USPP with hybrid
functional calculations. However, as for my calculations, I found errors in
output which depend on number of cores I used.  The error reads " Error in
routine gk_sort (1):  array gk out-of-bounds" when I use 16 cores as 'mpirun
-np 16 pw.x', but it works for 4 cores. However, for NCPP, I found no such
problems, at least for my system. Does anyone know what the problem is? And
the following is my input:


--

&control

calculation = 'scf'

restart_mode='from_scratch',

prefix='bp',

tstress = .true.

tprnfor = .true.

etot_conv_thr = 1.0D-6

forc_conv_thr = 1.0D-4

pseudo_dir = ' /pseudo',

outdir='./tmp'

wf_collect=.true.

/

&system

ibrav=8

a=3.33826

b=4.59076

c=13.0

nat=4

ntyp=1

ecutwfc=30

ecutrho=200

occupations='fixed'

nosym=.true.

noinv = .true.

input_dft = 'HSE'

nqx1=5, nqx2=4, nqx3=1

/

&electrons

diagonalization='david'

mixing_mode = 'plain'

mixing_beta = 0.7

conv_thr =  1.0d-8

/

ATOMIC_SPECIES

P  30.9738  p_pbe_v1.uspp.F.UPF

K_POINTS automatic

10 8 1 0 0 0

ATOMIC_POSITIONS (crystal)

P   0.50  0.914274  0.002447

P   0.00  0.585727  0.002447

P   0.00  0.414273  0.167618

P   0.50  0.085726  0.167617


-

 

Best,

 

Xiaoming Wang

 

IAMDN, Rutgers

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Re: [Pw_forum] Smearing Problem

[Nicola Marzari]

Hi Paresh,


all good - but are you sure the units are mRy? A difference of
0.06 mRy /atom is super small (11604K=1eV), so we are talking about
10K difference, lost in the noise of the errors of approximate functionals,
entropic effects, etc...

Anyhow, if you want the computational "truth" you could try halving or
doubling the fermi-dirac smearing (or m-v, or m-p), using the largest 
sampling,
and see if you get the same number.

nicola


On 01/07/2015 21:15, paresh rout wrote:
> Sorry sir in the previous plot the energy difference was not per atom.
> So here I am attaching the Corrected plot. My system contains 20 atom.
>
> On Wed, Jul 1, 2015 at 6:09 PM, paresh rout  > wrote:
>
> Thank you very much sir. That was a very helpful reply. Now I
> understand  smearing. Just one more query, I did a convergence test
> with k-point sampling  by fixing the F-D smearing value to 0.00184
> and the energy difference between C-type and G-type  seems to be
> converged (I have attached the convergent test plot). If I
> understand your explanation correctly then this result should also
> be reliable. Please let me know if I am wrong.
>
>   I will also do the convergent test with M-V(0.01) and the second
> solution that you have suggested.
> (The K-points grids are 8 8 6 , 10 10 8, 12 12 10, 14 14 12,
> previously I was using 8 8 6)
>
> Kind Regards
> Paresh Chandra Rout
> Research Scholar
> INDIAN INSTITUTE OF SCIENCE EDUCATION AND RESEARCH, BHOPAL
>
>
> On Wed, Jul 1, 2015 at 12:56 PM, Nicola Marzari
> mailto:nicola.marz...@epfl.ch>> wrote:
>
>
>
> Dear Paresh,
>
>
> maybe this is easier to follow:
> http://theossrv1.epfl.ch/Main/ElectronicTemperature
>
> The main concept is that with very small smearing you need *a
> lot* of
> k-points
> to perform the correct Brillouin zone integrations - so with a
> 0.00184
> smearing
> you have a *large* error due to insufficient sampling, not a
> small error.
>
> Solution 1 - if you do not want to think, ever, in your life,
> use 0.01
> Ry of m-v
> or m-v smearing, and increase the k-point sampling until the
> difference
> in energy
> between G and C type is converged.
>
> Solution 2 - plot the energy difference between G and C as a
> function of
> smearing,
> for m-v smearing of 0.005, 0.010, 0.015, 0.020, 0.025, and with
> at least
> 3 or
> 4 k-point sampling. Use the discussion from
> http://theossrv1.epfl.ch/Main/ElectronicTemperature
> to understand what to do.
>
>  nicola
>
>
>
> On 30/06/2015 17:07, paresh rout wrote:
> > Dear all,
> > I am dealing with a transition metal oxide compound (ABO3), Where I 
> use
> > cold smearing *m-v(0.02)* for geometry optimization and for total 
> energy
> > calculation I use *f-d (0.00184*) at the final optimized structure. 
> I
> > have calculated the total energy for various type of magnetic 
> ordering
> > like (G-type, C-type). The total energy (SCF) for G-type and C-type 
> are
> > in reverse ordering for different smearing technique (*G-type is the
> > ground state for* *MV smearing and C-type is the ground state for 
> FD*).
> > But when I reduced the value of degauss of *MV to 0.008 *I got the 
> same
> > ordering as FD.
> > I am very confused about the smearing technique . I have also read 
> Prof.
> > Nicola's thesis about smearing but there I did not get rid  of my
> > confusion also I did not find about FD technique . Can anybody 
> kindly
> > tell me about the right smearing technique which I can use for the 
> spin
> > polarized calculation ? Any reply would be highly appreciated.
> >
> >
> > Kind Regards
> > Paresh Chandra Rout
> > Research Scholar
> > INDIAN INSTITUTE OF SCIENCE EDUCATION AND RESEARCH, BHOPAL
> >
> >
> >
> > ___
> > Pw_forum mailing list
> >Pw_forum@pwscf.org 
> >http://pwscf.org/mailman/listinfo/pw_forum
> >
>
> --
>
> --
> Prof Nicola Marzari, Chair of Theory and Simulation of
> Materials, EPFL
> Director, National Centre for Competence in Research NCCR
> MARVEL, EPFL
> ___
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> http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
>
>
> 

Re: [Pw_forum] Smearing Problem

[loc duong ding]

1
Date: Tue, 30 Jun 2015 17:56:29 +0200
From: Jure Varlec 
Subject: Re: [Pw_forum] projwfc.x crashes when natomwfc iz zero
To: 
Message-ID: <20150630175629.7c6ea...@ki.si>
Content-Type: text/plain; charset="US-ASCII"

On Tue, 30 Jun 2015 17:04:50 +0200
Paolo Giannozzi  wrote:
> it is (I guess but I am quite sure) for a very specific reason: there
> are no atomic wavefunctions. These are read from pseudopotential
> files, but not all PP files contain them. Most computations do not
> use, or anyway do not require, them. Projection on atomic
> wavefunctions, of course, requires at least one of them.

I see. Looking at the UPF file, it does say has_wfc="F"; now I know
what it means. So I'm off to find another program to generate
pseudopotentials using libxc (I wish to experiment with van der Waals
functionals). Suggestions welcome :)

Thank you very much for a quick and concise explanation.

Best regards
Jure



--

Message: 12
Date: Wed, 1 Jul 2015 10:49:16 +0530
From: Rajdeep Banerjee 
Subject: [Pw_forum] Spin orbit projwfc error
To: pw_forum@pwscf.org
Message-ID:
    
Content-Type: text/plain; charset="utf-8"

Dear all,
            I was trying to run projected density of states from an nscf
calculation with spin-orbit included and I am getting the following error:


 Calling projwave_nc 

 %%
    Error in routine d_matrix_so (5):
    D_S (j=1/2) for this symmetry operation is not unitary
 %%

    stopping ...

            I am running it on espresso-5.0.1 and I am attaching the scf,
nscf and pdos inputs so that one can reproduce the error.
            Please help me if anyone has any idea on how to resolve the
issue.
(as far as I know the previous discussions on this issue in pw_forum
doesn't reach any conclusive result. So I am asking again. Very sorry for
repitition)

Thanks amd regards,
-- 
Rajdeep Banerjee
PhD student
JNCASR, Bangalore
India
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--

Message: 13
Date: Wed, 01 Jul 2015 15:26:43 +0800
From: Nicola Marzari 
Subject: Re: [Pw_forum] Smearing Problem
To: PWSCF Forum 
Message-ID: <55939633.9090...@epfl.ch>
Content-Type: text/plain; charset=windows-1252; format=flowed



Dear Paresh,


maybe this is easier to follow: 
http://theossrv1.epfl.ch/Main/ElectronicTemperature

The main concept is that with very small smearing you need *a lot* of 
k-points
to perform the correct Brillouin zone integrations - so with a 0.00184 
smearing
you have a *large* error due to insufficient sampling, not a small error.

Solution 1 - if you do not want to think, ever, in your life, use 0.01 
Ry of m-v
or m-v smearing, and increase the k-point sampling until the difference 
in energy
between G and C type is converged.

Solution 2 - plot the energy difference between G and C as a function of 
smearing,
for m-v smearing of 0.005, 0.010, 0.015, 0.020, 0.025, and with at least 
3 or
4 k-point sampling. Use the discussion from 
http://theossrv1.epfl.ch/Main/ElectronicTemperature
to understand what to do.

                nicola



On 30/06/2015 17:07, paresh rout wrote:
> Dear all,
> I am dealing with a transition metal oxide compound (ABO3), Where I use
> cold smearing *m-v(0.02)* for geometry optimization and for total energy
> calculation I use *f-d (0.00184*) at the final optimized structure. I
> have calculated the total energy for various type of magnetic ordering
> like (G-type, C-type). The total energy (SCF) for G-type and C-type are
> in reverse ordering for dif

Re: [Pw_forum] Magnetization

[fadwa fad]

Dear Giovanni
Thanks so much

I did the three different initial magnetizations corresponding to a non
magnetic, a ferromagnetic and antiferromagnetic state, I found for
ferromagnetic that :

total magnetization = 0.76 Bohr mag/cell

absolute magnetization = 0.85 Bohr mag/cell

But when I compared the energies I found : -87.25674493 Ry for
FM(highest energy),  -87.25674496  Ry for AFM and -87.25692574 Ry for
NM (lowest energy).

so How can I interpret this results? and my system is magnetic or not?

Thanks so much

Best Regards




2015-06-30 13:42 GMT+01:00 fadwa fad :

> Hi All,
>
> I used  system that is not magnetic and I added some dopants to render it
> magnetic. My question is How can I know that the system become magnetic or
> not with pwscf? and which type of magnetization is it ?
> Any help will be highly appreciated.
>
> Kind Regards
> Fadwa
>
>
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[Pw_forum] YBa2Cu3O7 input file.

[Osmair Vital Osmair]

Hello,

Does someone here have an input file for the YBa2Cu3O7? If yes,

can you send me?

Thanks

Prof. Osmair

Brazil
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Re: [Pw_forum] Smearing Problem

[paresh rout]

Sorry sir in the previous plot the energy difference was not per atom. So
here I am attaching the Corrected plot. My system contains 20 atom.

On Wed, Jul 1, 2015 at 6:09 PM, paresh rout  wrote:

> Thank you very much sir. That was a very helpful reply. Now I understand
>  smearing. Just one more query, I did a convergence test with k-point
> sampling  by fixing the F-D smearing value to 0.00184 and the energy
> difference between C-type and G-type  seems to be converged (I have
> attached the convergent test plot). If I understand your explanation
> correctly then this result should also be reliable. Please let me know if I
> am wrong.
>
>  I will also do the convergent test with M-V(0.01) and the second solution
> that you have suggested.
> (The K-points grids are 8 8 6 , 10 10 8, 12 12 10, 14 14 12, previously I
> was using 8 8 6)
>
> Kind Regards
> Paresh Chandra Rout
> Research Scholar
> INDIAN INSTITUTE OF SCIENCE EDUCATION AND RESEARCH, BHOPAL
>
>
> On Wed, Jul 1, 2015 at 12:56 PM, Nicola Marzari 
> wrote:
>
>>
>>
>> Dear Paresh,
>>
>>
>> maybe this is easier to follow:
>> http://theossrv1.epfl.ch/Main/ElectronicTemperature
>>
>> The main concept is that with very small smearing you need *a lot* of
>> k-points
>> to perform the correct Brillouin zone integrations - so with a 0.00184
>> smearing
>> you have a *large* error due to insufficient sampling, not a small error.
>>
>> Solution 1 - if you do not want to think, ever, in your life, use 0.01
>> Ry of m-v
>> or m-v smearing, and increase the k-point sampling until the difference
>> in energy
>> between G and C type is converged.
>>
>> Solution 2 - plot the energy difference between G and C as a function of
>> smearing,
>> for m-v smearing of 0.005, 0.010, 0.015, 0.020, 0.025, and with at least
>> 3 or
>> 4 k-point sampling. Use the discussion from
>> http://theossrv1.epfl.ch/Main/ElectronicTemperature
>> to understand what to do.
>>
>> nicola
>>
>>
>>
>> On 30/06/2015 17:07, paresh rout wrote:
>> > Dear all,
>> > I am dealing with a transition metal oxide compound (ABO3), Where I use
>> > cold smearing *m-v(0.02)* for geometry optimization and for total energy
>> > calculation I use *f-d (0.00184*) at the final optimized structure. I
>> > have calculated the total energy for various type of magnetic ordering
>> > like (G-type, C-type). The total energy (SCF) for G-type and C-type are
>> > in reverse ordering for different smearing technique (*G-type is the
>> > ground state for* *MV smearing and C-type is the ground state for FD*).
>> > But when I reduced the value of degauss of *MV to 0.008 *I got the same
>> > ordering as FD.
>> > I am very confused about the smearing technique . I have also read Prof.
>> > Nicola's thesis about smearing but there I did not get rid  of my
>> > confusion also I did not find about FD technique . Can anybody kindly
>> > tell me about the right smearing technique which I can use for the spin
>> > polarized calculation ? Any reply would be highly appreciated.
>> >
>> >
>> > Kind Regards
>> > Paresh Chandra Rout
>> > Research Scholar
>> > INDIAN INSTITUTE OF SCIENCE EDUCATION AND RESEARCH, BHOPAL
>> >
>> >
>> >
>> > ___
>> > Pw_forum mailing list
>> > Pw_forum@pwscf.org
>> > http://pwscf.org/mailman/listinfo/pw_forum
>> >
>>
>> --
>>
>> --
>> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
>> Director, National Centre for Competence in Research NCCR MARVEL, EPFL
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>


Conv1.pdf
Description: Adobe PDF document
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Re: [Pw_forum] Smearing Problem

[paresh rout]

Thank you very much sir. That was a very helpful reply. Now I understand
 smearing. Just one more query, I did a convergence test with k-point
sampling  by fixing the F-D smearing value to 0.00184 and the energy
difference between C-type and G-type  seems to be converged (I have
attached the convergent test plot). If I understand your explanation
correctly then this result should also be reliable. Please let me know if I
am wrong.

 I will also do the convergent test with M-V(0.01) and the second solution
that you have suggested.
(The K-points grids are 8 8 6 , 10 10 8, 12 12 10, 14 14 12, previously I
was using 8 8 6)

Kind Regards
Paresh Chandra Rout
Research Scholar
INDIAN INSTITUTE OF SCIENCE EDUCATION AND RESEARCH, BHOPAL


On Wed, Jul 1, 2015 at 12:56 PM, Nicola Marzari 
wrote:

>
>
> Dear Paresh,
>
>
> maybe this is easier to follow:
> http://theossrv1.epfl.ch/Main/ElectronicTemperature
>
> The main concept is that with very small smearing you need *a lot* of
> k-points
> to perform the correct Brillouin zone integrations - so with a 0.00184
> smearing
> you have a *large* error due to insufficient sampling, not a small error.
>
> Solution 1 - if you do not want to think, ever, in your life, use 0.01
> Ry of m-v
> or m-v smearing, and increase the k-point sampling until the difference
> in energy
> between G and C type is converged.
>
> Solution 2 - plot the energy difference between G and C as a function of
> smearing,
> for m-v smearing of 0.005, 0.010, 0.015, 0.020, 0.025, and with at least
> 3 or
> 4 k-point sampling. Use the discussion from
> http://theossrv1.epfl.ch/Main/ElectronicTemperature
> to understand what to do.
>
> nicola
>
>
>
> On 30/06/2015 17:07, paresh rout wrote:
> > Dear all,
> > I am dealing with a transition metal oxide compound (ABO3), Where I use
> > cold smearing *m-v(0.02)* for geometry optimization and for total energy
> > calculation I use *f-d (0.00184*) at the final optimized structure. I
> > have calculated the total energy for various type of magnetic ordering
> > like (G-type, C-type). The total energy (SCF) for G-type and C-type are
> > in reverse ordering for different smearing technique (*G-type is the
> > ground state for* *MV smearing and C-type is the ground state for FD*).
> > But when I reduced the value of degauss of *MV to 0.008 *I got the same
> > ordering as FD.
> > I am very confused about the smearing technique . I have also read Prof.
> > Nicola's thesis about smearing but there I did not get rid  of my
> > confusion also I did not find about FD technique . Can anybody kindly
> > tell me about the right smearing technique which I can use for the spin
> > polarized calculation ? Any reply would be highly appreciated.
> >
> >
> > Kind Regards
> > Paresh Chandra Rout
> > Research Scholar
> > INDIAN INSTITUTE OF SCIENCE EDUCATION AND RESEARCH, BHOPAL
> >
> >
> >
> > ___
> > Pw_forum mailing list
> > Pw_forum@pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
>
> --
>
> --
> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
> Director, National Centre for Competence in Research NCCR MARVEL, EPFL
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>


Conv.pdf
Description: Adobe PDF document
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Re: [Pw_forum] problem -while compiling yambo

[Andrea Ferretti]

Dear Chaitanya,

if I rememebr correctly, you should change

CPP= cpp
CPPFLAGS   = -P -C -traditional $(DFLAGS) $(IFLAGS)

to

CPP= gcc -E
CPPFLAGS   = -P  $(DFLAGS) $(IFLAGS)

take crae
Andrea



thank you
i am sending make.sys file which was generated when i compiled espress-5.2
rregards
 
Chaitanya Varma M
 



On Tuesday, 30 June 2015 8:08 PM, Andrea Ferretti  
wrote:




Dear Chaitanya,

this issue is normally related to the c-precompiler (which is used to produce a
bit entering the makefile system of yambo).

can you send the make.sys file generated by the configuration of QE ?
usually it is enough to change some flags there and the problem is sorted out

BTW:
this issue is partly discussed at the link below for the direct (self-standing)
configuration/compilation of yambo

http://www.yambo-code.org/forum/viewtopic.php?f=1&t=300

Andrea


> Hi
> I am new to espresso
> i installed espress-5.2 and tried to do make yambo
> but i am getting error
> [Making slatec]<<<
> make[3]: Entering directory `$/espresso-5.2.0/yambo-3.4.1-rev61/lib/slatec'
> Makefile:70: *** missing separator.  Stop.
>
> please let me know how to overcome this problem
>
> regards
>  
> Chaitanya Varma M
>  
>
>

--
Andrea Ferretti, PhD
S3 Center, Istituto Nanoscienze, CNR
via Campi 213/A, 41125, Modena, Italy
Tel: +39 059 2055322;  Skype: andrea_ferretti
URL: http://www.nano.cnr.it
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--
Andrea Ferretti, PhD
S3 Center, Istituto Nanoscienze, CNR
via Campi 213/A, 41125, Modena, Italy
Tel: +39 059 2055322;  Skype: andrea_ferretti
URL: http://www.nano.cnr.it
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[Pw_forum] (no subject)

[ashkan shekaari]

Dear users
Does the 4*4*4 q mesh result in values different from 4*4*1 for a monolayer?
Which is true or more exact?

Kind regards
Ashkan Shekaari
Tell: +98 933 459 7122; +98 921 346 7384
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Re: [Pw_forum] problem -while compiling yambo

[chaitanya varma]

thank youi am sending make.sys file which was generated when i compiled 
espress-5.2rregards Chaitanya Varma M   


 On Tuesday, 30 June 2015 8:08 PM, Andrea Ferretti 
 wrote:
   

 

Dear Chaitanya,

this issue is normally related to the c-precompiler (which is used to produce a 
bit entering the makefile system of yambo).

can you send the make.sys file generated by the configuration of QE ?
usually it is enough to change some flags there and the problem is sorted out

BTW:
this issue is partly discussed at the link below for the direct (self-standing) 
configuration/compilation of yambo

http://www.yambo-code.org/forum/viewtopic.php?f=1&t=300

Andrea


> Hi
> I am new to espresso
> i installed espress-5.2 and tried to do make yambo
> but i am getting error
> [Making slatec]<<<
> make[3]: Entering directory `$/espresso-5.2.0/yambo-3.4.1-rev61/lib/slatec'
> Makefile:70: *** missing separator.  Stop.
> 
> please let me know how to overcome this problem
> 
> regards
>  
> Chaitanya Varma M
>  
> 
>

-- 
Andrea Ferretti, PhD
S3 Center, Istituto Nanoscienze, CNR
via Campi 213/A, 41125, Modena, Italy
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Re: [Pw_forum] Smearing Problem

[Nicola Marzari]

Dear Paresh,


maybe this is easier to follow: 
http://theossrv1.epfl.ch/Main/ElectronicTemperature

The main concept is that with very small smearing you need *a lot* of 
k-points
to perform the correct Brillouin zone integrations - so with a 0.00184 
smearing
you have a *large* error due to insufficient sampling, not a small error.

Solution 1 - if you do not want to think, ever, in your life, use 0.01 
Ry of m-v
or m-v smearing, and increase the k-point sampling until the difference 
in energy
between G and C type is converged.

Solution 2 - plot the energy difference between G and C as a function of 
smearing,
for m-v smearing of 0.005, 0.010, 0.015, 0.020, 0.025, and with at least 
3 or
4 k-point sampling. Use the discussion from 
http://theossrv1.epfl.ch/Main/ElectronicTemperature
to understand what to do.

nicola



On 30/06/2015 17:07, paresh rout wrote:
> Dear all,
> I am dealing with a transition metal oxide compound (ABO3), Where I use
> cold smearing *m-v(0.02)* for geometry optimization and for total energy
> calculation I use *f-d (0.00184*) at the final optimized structure. I
> have calculated the total energy for various type of magnetic ordering
> like (G-type, C-type). The total energy (SCF) for G-type and C-type are
> in reverse ordering for different smearing technique (*G-type is the
> ground state for* *MV smearing and C-type is the ground state for FD*).
> But when I reduced the value of degauss of *MV to 0.008 *I got the same
> ordering as FD.
> I am very confused about the smearing technique . I have also read Prof.
> Nicola's thesis about smearing but there I did not get rid  of my
> confusion also I did not find about FD technique . Can anybody kindly
> tell me about the right smearing technique which I can use for the spin
> polarized calculation ? Any reply would be highly appreciated.
>
>
> Kind Regards
> Paresh Chandra Rout
> Research Scholar
> INDIAN INSTITUTE OF SCIENCE EDUCATION AND RESEARCH, BHOPAL
>
>
>
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-- 

--
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
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