[Pw_forum] Problem with NEB.x in QE-4.3

[WANG Wei]

Dear Layla and Prof. Giannozzi,

Thank you for your reply. I think this error which is related with PGI
fortran compiler. Because this error did not occur when I using intel
fortran. I will try to  remove it.

Sincerely,
WANG
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[Pw_forum] Problem with NEB.x in QE-4.3

[WANG Wei]

Dear QE users,

When I performed a NEB test (example17) by using the command "neb.x -inp
H2+H.in  > H2+H.out", an error occurs:

parsing_file_name: H2+H.in
PGFIO-F-209/OPEN/unit=99/'OLD' specified for file which does not exist.
 File name = H2+H.in
 In source file path_gen_inputs.F90, at line number 27

By the way, the example17 is always failed.  I have no idea about it because
I am a new learner.

###
BEGIN
BEGIN_PATH_INPUT

  restart_mode  = 'from_scratch'
  string_method = 'neb',
  nstep_path= 20,
  ds= 2.D0,
  opt_scheme= "broyden",
  num_of_images = 11,
  k_max = 0.3D0,
  k_min = 0.2D0,
  CI_scheme = "auto",
  path_thr  = 0.1D0,
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT

  prefix = "H2+H"
  outdir = "/home/wangvei/tmp",
  pseudo_dir =
"/home/wangvei/works/quantum-espresso/espresso-4.3.1/pseudo",
/

  ibrav  = 0,
  celldm(1)  = 1.D0,
  nat= 3,
  ntyp   = 1,
  ecutwfc= 20.0D0,
  ecutrho= 100.0D0,
  nspin  = 2,
  starting_magnetization = 0.5D0,
  occupations= "smearing",
  degauss= 0.03D0,
/

  conv_thr= 1.D-8,
  mixing_beta = 0.3D0,
/

/
ATOMIC_SPECIES
H  1.00794  HUSPBE.RRKJ3
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS { bohr }
H   -4.56670009  0.  0.  1  0  0
H0.  0.  0.  0  0  0
H1.55776676  0.  0.  1  0  0
LAST_IMAGE
ATOMIC_POSITIONS { bohr }
H   -1.55776676  0.  0.
H0.  0.  0.
H4.56670009  0.  0.
END_POSITIONS
K_POINTS { gamma }
CELL_PARAMETERS { cubic }
  12.0  0.0  0.0
   0.0  5.0  0.0
   0.0  0.0  5.0
END_ENGINE_INPUT
END
###

Best Regards,
WANG 
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[Pw_forum] Problem with vdW-DF2

[WANG Wei]

Dear QE developers,

I found that the vdW-DF2 is defined in funct.f90:

###

  else if ('VDW-DF2' .EQ. TRIM(dftout) ) then
! Special case vdW-DF2
   call set_dft_value (iexch, 0)
   call set_dft_value (icorr, 4)
   call set_dft_value (igcx, 13)
   call set_dft_value (igcc, 0)
   call set_dft_value (inlc, 2)
   dft_defined = .true.

###

However, when I performed calculations using vdW-DF2, I noted the the
informations of vdW-DF2 in log files (out file) is
Exchange-correlation  = VDW-DF2 ( 1 413 0 2).
Is the value of iexch in vdW-DF2 redefined? namely iexch=1?

Regards,
WANG
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[Pw_forum] The overestimation of graphite lattice using vc-relax+vdW-DF

[WANG Wei]

Is it a bug? The optimized lattice constants of vdW-DF is so different from
those of vdw1, namely,

When I set input_dft   = 'vdw-DF', I got the


  total   stress  (Ry/bohr**3)   (kbar) P=
0.03
   0.0033   0.   0.  0.05  0.00  0.00
   0.   0.0033   0.  0.00  0.05  0.00
   0.   0.  -0.0003  0.00  0.00  0.00

 CELL_PARAMETERS (alat=  4.6800)
   1.000251032   0.3   0.0
  -0.500125514   0.866242806   0.0
   0.0   0.0   2.845991200


However,  I set input_dft   = 'vdw1', I got the

  total   stress  (Ry/bohr**3)   (kbar) P=
-0.01
  -0.0002   0.   0.  0.00  0.00  0.00
   0.  -0.0002   0.  0.00  0.00  0.00
   0.   0.  -0.0007  0.00  0.00 -0.01

CELL_PARAMETERS (alat=  4.6800)
   1.292794235  -0.00090   0.0
  -0.646397196   1.119592604   0.0
   0.0   0.0   3.034982637
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[Pw_forum] The overestimation of graphite lattice using vc-relax+vdW-DF

[WANG Wei]

Hello, everyone. As a benchmark test, I performed the vc-relax+vdW-DF
calculations for graphite. The opitimized lattice constants seem to be
unreasonable using vc-relax+vdW-DF. It is overestimated about about 29% for
a. I don't know what the problem is.

#
  total   stress  (Ry/bohr**3)   (kbar) P=
-0.01
  -0.0002   0.   0.  0.00  0.00  0.00
   0.  -0.0002   0.  0.00  0.00  0.00
   0.   0.  -0.0007  0.00  0.00 -0.01

 The maximum number of steps has been reached.
 End of BFGS Geometry Optimization
Begin final coordinates
 new unit-cell volume =450.28054 a.u.^3 (66.72469 Ang^3 )
CELL_PARAMETERS (alat=  4.6800)
   1.292794235  -0.00090   0.0
  -0.646397196   1.119592604   0.0
   0.0   0.0   3.034982637
ATOMIC_POSITIONS (crystal)
C   -0.01693   0.01693   0.25000
C0.01693  -0.01693   0.75000
C0.31648   0.68352   0.25000
C0.68352   0.31648   0.75000
End final coordinates
##




   calculation = 'vc-relax'
!   restart_mode='from_scratch',
   prefix='graphite',
   tstress = .true.
   tprnfor = .true.
pseudo_dir   = "/home/wangvei/works/quantum-espresso/pseudo",
outdir   = "./",
disk_io  = 'none'
forc_conv_thr = 1.0e-3
   nstep =  45  ,
   etot_conv_thr = 1.0E-4 ,
   forc_conv_thr = 1.0D-3 ,
  iprint = 1 ,
 max_seconds = 36000 ,
  dt = 100 ,
/

ibrav   = 4
celldm(1)   = 4.68
celldm(3)   = 2.70
nat = 4
ntyp= 1
occupations = "smearing",
smearing= "gaussian",
degauss = 0.002D0,
ecutwfc = 40.0
ecutrho = 200
input_dft   = 'vdw1'
/

conv_thr= 1.0d-8
/

/

press_conv_thr  = 0.0D0
press   = 0.D0
cell_dynamics   = 'bfgs'
!cell_dofree = 'z'
/
ATOMIC_SPECIES
C   12.00   C.pbe-paw_kj.UPF
ATOMIC_POSITIONS {crystal}
 C 0.0   0.0   0.25000
 C 0.0   0.0   0.75000
 C 0.3   0.7   0.25000
 C 0.7   0.3   0.75000
K_POINTS automatic
9 9 4 0 0 0
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[Pw_forum] Problems with vc-relaxed calculation

[WANG Wei]

Thank you, Prof. Giannozzi.  :)

On 2 July 2011 01:58, Paolo Giannozzi  wrote:

>
> On Jul 1, 2011, at 18:37 , WANG Wei wrote:
>
> >  Why are the total energy and press of the final step of vc-relax
> > calculation different from those of the scf calculation using the
> > same structure?
>
> this question has been asked 10^8 times. Either it is not the same
> structrure,
> or if it is the same, the plane wave basis set is not the same, for
> reasons that
> have been explained 10^8 times
>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
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[Pw_forum] Problems with vc-relaxed calculation

[WANG Wei]

Vikas, I mean that the values of the the last-step (scf) calculation  are
significantly different from those of second-step calculation (vc-relax)
from bottom.  Thank you!



   calculation = 'vc-relax'
!   restart_mode='from_scratch',
   prefix='graphite',
   tstress = .true.
   tprnfor = .true.
pseudo_dir   = "/home/wangvei/works/quantum-espresso/pseudo",
outdir   = "./",
disk_io  = 'none'
forc_conv_thr = 1.0e-3
/

ibrav   = 4
celldm(1)   = 4.68
celldm(3)   = 2.70
nat = 4
ntyp= 1
occupations = "smearing",
smearing= "gaussian",
degauss = 0.002D0,
ecutwfc = 40.0
ecutrho = 200
!input_dft   = 'vdw1'
/

conv_thr= 1.0d-8
/

/

press_conv_thr  = 0.5D0
press   = 0.D0
cell_dynamics   = 'bfgs'
/
ATOMIC_SPECIES
C   12.00   C.pbe-paw_kj.UPF
ATOMIC_POSITIONS {crystal}
 C 0.0   0.0   0.25000
 C 0.0   0.0   0.75000
 C 0.3   0.7   0.25000
 C 0.7   0.3   0.75000
K_POINTS automatic
9 9 4 0 0 0




On 2 July 2011 01:43, Vikas Varshney  wrote:

> Did you update the cell dimensions correctly? For example, if your
> celldm(1) and celldm(3) before relax are a and c. Lets say after
> relax, they become 1.1a and 1.2c. In the final scf calculation, new a
> should be 1.1a and and new c shsould be (1.2/1.1)*c.
>
> I dont know if this is the case but just wanted to tell that. Not much
> help can be done until more input is provided.
>
> Hope this helps
> Vikas
>
>
> On Fri, Jul 1, 2011 at 12:37 PM, WANG Wei  wrote:
> > Dear QE users,
> >
> > Why are the total energy and press of the final step of vc-relax
> > calculation different from those of the scf calculation using the same
> > structure?  Especially for the values of press, what makes this great
> > difference between the final step of vc-relax calculation and the final
> scf
> > calculation (after the vc-relax calculation)?
> >
> > (1) For the final step of vc-relax calculation, the press and total
> energy
> > are:
> > %%
> > !total energy  = -73.74310183 Ry
> >
> >   total   stress  (Ry/bohr**3)   (kbar) P=
> > -0.03
> >   -0.0009   0.0001   0. -0.01  0.00  0.00
> >0.0001  -0.0008   0.  0.00 -0.01  0.00
> >0.   0.  -0.0048  0.00  0.00 -0.07
> > %%
> >
> > (2) For the final scf calculations, the press and total energy are:
> > %%
> > !total energy  = -74.60031750 Ry
> >
> >   total   stress  (Ry/bohr**3)   (kbar) P=
> > 638.94
> >0.00760001  -0.0151   0.   1118.00 -0.22  0.00
> >   -0.0151   0.00759826   0. -0.22   1117.74  0.00
> >0.   0.  -0.00216804  0.00  0.00   -318.93
> > %%
> >
> > Regards,
> > WANG
> >
> > ___
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
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[Pw_forum] error in vc-md at 700K, 72GPa calculations

[WANG Wei]

Thank you, Stefano de Gironcoli. But I could not find the meanings of
valules in the ave,  avec,  e,  eal,   p,   tv files.
I note that the these values are defined in vcsmd.f90. However, I could not
understand of some variables. Where can I find the declarations of these
variables?



 WRITE( iun_e,   101 ) ut, ekint, edyn, pv, nst
 WRITE( iun_eal, 103 ) uta, eka, eta, utl, ekla, etl, nst
 WRITE( iun_ave, 104 ) avu, avk, nst
 WRITE( iun_p,   105 ) press, p, avp, nst



On 1 July 2011 16:18, Stefano de Gironcoli  wrote:

> the unit of pressure is KBar.. you can know it from the documentation,
> for instance INPUT_PW.html
>
> sometime it's useful.
> stefano
>
> On 07/01/2011 02:11 AM, Hongsheng Zhao wrote:
> > On 06/30/2011 10:42 PM, WANG Wei wrote:
> >> Prof. Giannozzi,
> >> It should be press=720 ! 72GPa.
> >> By the way, what are the values of ave,  avec,  e,  eal,   p,   tv files
> >> in the vc-md calculations.
> >From where you know  the unit for press should be Gpa in default?  I
> > think for the other things you mentioned above, perhaps you can find
> > hints from the same place.
> >
> > Regards.
>
>  ___
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[Pw_forum] MD+vdW-DF is not implemented?

[WANG Wei]

Dear Prof. Giannozzi,

Thank you for your reply. That's a good news for me! I am performing some
BOMD tests with vdW-DF.

Sincererly yours?
WANG

On 30 June 2011 22:45, Paolo Giannozzi  wrote:

>
> On Jun 30, 2011, at 8:01 , WANG Wei wrote:
>
> > I note that the vdW-DF is not implemented in MD calculations
> > (md, vc-md, and cp)?
>
> is this a question or a statement? in any case: vW-dDF is not
> implemented for Car-Parrinello dynamics (code CP) and in
> linear-response (phonon) calculations
>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
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[Pw_forum] Problems with vc-relaxed calculation

[WANG Wei]

Dear QE users,

Why are the total energy and press of the final step of vc-relax
calculation different from those of the scf calculation using the same
structure?  Especially for the values of press, what makes this great
difference between the final step of vc-relax calculation and the final scf
calculation (after the vc-relax calculation)?

(1) For the final step of vc-relax calculation, the press and total energy
are:
%%
!total energy  = -73.74310183 Ry

  total   stress  (Ry/bohr**3)   (kbar) P=
-0.03
  -0.0009   0.0001   0. -0.01  0.00  0.00
   0.0001  -0.0008   0.  0.00 -0.01  0.00
   0.   0.  -0.0048  0.00  0.00 -0.07
%%

(2) For the final scf calculations, the press and total energy are:
%%
!total energy  = -74.60031750 Ry

  total   stress  (Ry/bohr**3)   (kbar) P=
638.94
   0.00760001  -0.0151   0.   1118.00 -0.22  0.00
  -0.0151   0.00759826   0. -0.22   1117.74  0.00
   0.   0.  -0.00216804  0.00  0.00   -318.93
%%

Regards,
WANG
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[Pw_forum] error in vc-md at 700K, 72GPa calculations

[WANG Wei]

Prof. Giannozzi,

It should be press=720 ! 72GPa.
By the way, what are the values of ave,  avec,  e,  eal,   p,   tv files in
the vc-md calculations.

Sincerely yours,
WANG



On 30 June 2011 23:19, Paolo Giannozzi  wrote:

>
> On Jun 30, 2011, at 14:08 , WANG Wei wrote:
>
> >press = 7200.0D0,! 72GPa
>
> really?
>
> ---
> Paolo Giannozzi, Dept of Chemistry,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
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[Pw_forum] error in vc-md at 700K, 72GPa calculations

[WANG Wei]

Dear QE users,

I am new QE user. As a benchmark test, I want to simulate the hcp-to-bcc
pressure-induced transition in Mg at 700K, 72GPa using VC-MD method. But I
found the error occurs when I applied high pressure (72GP).

error info is:
##

  new lattice vectors (alat unit) :
   NaN   NaN   NaN
   NaN   NaN   NaN
   NaN   NaN   NaN
  new unit-cell volume = NaN (a.u.)^3
  new positions in cryst coord
Mg   NaN   NaN   NaN
Mg   NaN   NaN   NaN
  new positions in cart coord (alat unit)
Mg   NaN   NaN   NaN
Mg   NaN   NaN   NaN

 Ekin =NaN RyT =NaN K  Etot =NaN
 new unit-cell volume =  NaN a.u.^3 ( NaN Ang^3 )

CELL_PARAMETERS (alat=  6.0700)
   NaN   NaN   NaN
   NaN   NaN   NaN
   NaN   NaN   NaN

ATOMIC_POSITIONS (crystal)
Mg   NaN   NaN   NaN
Mg   NaN   NaN   NaN



 Writing output data file pwscf.save

 first order wave-functions extrapolation
 Message from extrapolate_wfcs:
 the matrix  has  6 small (< 0.1) eigenvalues
 Check: negative starting charge= NaN
 first order charge density extrapolation
 NEW k-points:
k(1) = ( NaN NaN NaN), wk =   2.000
 Check: negative starting charge= NaN

 total cpu time spent up to now is  2.30 secs

 per-process dynamical memory: 3.5 Mb

 Self-consistent Calculation

 iteration #  1 ecut=25.00 Ry beta=0.70
 Davidson diagonalization with overlap

##

This is my parameters for the calculations:


 
   calculation =   "vc-md"   ,
   restart_mode = 'from_scratch' ,
   outdir='/home/wangvei/tmp/' ,
   pseudo_dir   = "/home/wangvei/works/quantum-espresso/pseudo",
   disk_io = 'default' ,
   verbosity = 'default' ,
   tstress = .true. ,
   tprnfor = .true. ,
   nstep =  300  ,
   etot_conv_thr = 1.0E-5  ,
   forc_conv_thr = 1.0D-4 ,
   iprint = 1 ,
   max_seconds = 6000 ,
   dt = 20 ,
 /
 
   ibrav = 4 ,
   celldm(1)=6.07
   celldm(3)=1.6235
   nat  =  2 ,
   ntyp  =  1 ,
   ecutwfc  =  25.0 ,
   ecutrho  =  100.0 ,
!  nbnd  =  9 ,
   occupations  =  'smearing' ,
   smearing= "gaussian",
   degauss = 0.02D0,
   nosym=.true.
 /
 
   electron_maxstep  =  70  ,
   conv_thr  =  1.0d-7  ,
   diagonalization   =   'david'   ,
 /
 
tempw=700.0D0,
ion_temperature='rescale-T'
delta_t=1.0
pot_extrapolation='second-order'
wfc_extrapolation='second-order'
 /
 
   cell_dynamics = 'pr' ,
   press = 7200.0D0,! 72GPa
!   wmass =  0.02
   cell_factor=10,
 /
ATOMIC_SPECIES
Mg24.0  Mg.pz-n-vbc.UPF
ATOMIC_POSITIONS crystal
Mg0.3   0.7   0.25000
Mg0.7   0.3   0.75000
K_POINTS automatic
  1 1 1   1 1 1

Sincerely yours
WANG
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[Pw_forum] MD+vdW-DF is not implemented?

[WANG Wei]

Giuseppe Mattio, Thank you for your reply.

On 30 June 2011 17:36, Giuseppe Mattioli
wrote:

>
> It is! The neb.x wrapper (yes, there is a new implementation of the NEB
> scheme
> since the QE 4.3 version...) perform NEB calculations by using pw.x as scf
> engine. You can force the input_dft="vdw-df", as usual.
> HTH
>
> Giuseppe
>
>
> On Thursday 30 June 2011 08:01:11 WANG Wei wrote:
> > Dear QE users,
> >
> > I note that the vdW-DF is not implemented in MD calculations (md, vc-md,
> > and cp)? is it possible to perform NEB calculations using vdw-DF?
> >
> > Sincerely yours
> > WANG
>
>
>
> --
> 
> - Article premier - Les hommes naissent et demeurent
> libres et ?gaux en droits. Les distinctions sociales
> ne peuvent ?tre fond?es que sur l'utilit? commune
> - Article 2 - Le but de toute association politique
> est la conservation des droits naturels et
> imprescriptibles de l'homme. Ces droits sont la libert?,
> la propri?t?, la s?ret? et la r?sistance ? l'oppression.
> 
>
>Giuseppe Mattioli
>CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
>v. Salaria Km 29,300 - C.P. 10
>I 00015 - Monterotondo Stazione (RM)
>Tel + 39 06 90672836 - Fax +39 06 90672316
>E-mail: 
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[Pw_forum] MD+vdW-DF is not implemented?

[WANG Wei]

Dear QE users,

I note that the vdW-DF is not implemented in MD calculations (md, vc-md, and
cp)? is it possible to perform NEB calculations using vdw-DF?

Sincerely yours
WANG
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[Pw_forum] vdW functional not implemented for spin polarized runs

[WANG Wei]

Thank you for your advice, Deu. Yes, the non-local energy is independent the
spin density.


On 27 April 2011 12:34, Duy Le  wrote:

> --
> Duy Le
> PhD Student
> Department of Physics
> University of Central Florida.
>
> "Men don't need hand to do things"
>
>
>
> On Tue, Apr 26, 2011 at 1:00 PM, Stefano de Gironcoli 
> wrote:
> > Dear  WANG Wei
> >   the vdw-DF functional form is not defined for spin polarized system...
> Or it does mean that non-local energy is not spin-dependent but
> charge-density-dependent only.
> >   if you define, implement and test it, you could even get a nice
> > publication out of it. thank you.
> The spin-polarized vdW-DF has been implemented in GPAW.
> > stefano
> >
> >
>
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[Pw_forum] vdW functional not implemented for spin polarized runs

[WANG Wei]

Dear stefano,

Thank you for your reply.  That's OK.

WANG

On 27 April 2011 02:00, Stefano de Gironcoli  wrote:

> Dear  WANG Wei
>   the vdw-DF functional form is not defined for spin polarized system...
>   if you define, implement and test it, you could even get a nice
> publication out of it. thank you.
> stefano
>
>
> Quoting WANG Wei :
>
> > Dear everyone,
> >
> > I want to investigate the vdW systems with spin polarized calculations.
> > However, I found that the vdW functional is not implemented for spin
> > polarized calculations yet. It would be better if it will be supported in
> > the near future. Thank you.
> >
> > Sincerely yours,
> > WANG
> >
> >
> > +-+
> >
> > Kawazoe's Lab
> > Institute for Materials Research (IMR),
> > Tohoku University2-1-1 Katahira, Aoba-ku, Sendai,
> > Japan
> > +-+
> >
>
>
>
> 
>   SISSA Webmail https://webmail.sissa.it/
>   Powered by Horde http://www.horde.org/
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
+-+
Vei WANG
Kawazoe's Lab
Institute for Materials Research (IMR),
Tohoku University2-1-1 Katahira, Aoba-ku, Sendai, Japan
Phone: +81-022-215-2057
Fax:   +81-022-215-2052
+-+
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[Pw_forum] Error in the NEB calculations using QE 4.3

[WANG Wei]

Dear Prof. Giannozzi,

I mean that I have no idea about the error methioned above. I do not the
reason for it . Thank you.


On 26 April 2011 21:16, Paolo Giannozzi  wrote:

>
> On Apr 26, 2011, at 12:49 , WANG Wei wrote:
>
> > I have no idea about calculating NEB with QE 4.3.
>
> so why are you using NEB if you have "no idea"?
>
> > I used the following commands to perform NEB calculations, but
> > error occurred
> >
> > ~/bin/neb.x  log.neb
>
> you cannot use this syntax any longer:
> http://www.quantum-espresso.org/user_guide/node29.html
> Use "~/bin/neb.x -inp neb.in"
>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
+-+
Vei WANG
Kawazoe's Lab
Institute for Materials Research (IMR),
Tohoku University2-1-1 Katahira, Aoba-ku, Sendai, Japan
Phone: +81-022-215-2057
Fax:   +81-022-215-2052
+-+
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[Pw_forum] vdW functional not implemented for spin polarized runs

[WANG Wei]

Dear everyone,

I want to investigate the vdW systems with spin polarized calculations.
However, I found that the vdW functional is not implemented for spin
polarized calculations yet. It would be better if it will be supported in
the near future. Thank you.

Sincerely yours,
WANG


+-+

Kawazoe's Lab
Institute for Materials Research (IMR),
Tohoku University2-1-1 Katahira, Aoba-ku, Sendai,
Japan
+-+
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[Pw_forum] k-points parallelization in pwscf 4.2.1

[WANG Wei]

Dear Davide,

Thank you for your reply.

Best Regards,
WANG
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[Pw_forum] k-points parallelization in pwscf 4.2.1

[WANG Wei]

 Dear all,

How to run pwscf in  a fft grid parallelization mode? Thank you.


+-+
Vei WANG
Kawazoe's Lab
Institute for Materials Research (IMR),
Tohoku University2-1-1 Katahira, Aoba-ku, Sendai, Japan
Phone: +81-022-215-2057
Fax:   +81-022-215-2052
+-+
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[Pw_forum] bands.x can not work as the vdW-DF is activated

[WANG Wei]

Dear Giannozzi,

I am using the CVS (4.3.a) to make some tests within vdW-DF.

Thank your.

Best Regrads,
WANG

On 8 February 2011 16:41, Paolo Giannozzi  wrote:

>
> On Feb 7, 2011, at 14:07 , WANG Wei wrote:
>
> > I find the bands.x can not work as the vdW-DF is activated.
>
> which version of the code are you referreing to?
>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
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[Pw_forum] bands.x can not work as the vdW-DF is activated

[WANG Wei]

Dear all,

I find the bands.x can not work as the vdW-DF is activated.

%
bands.x0051E0A4  vdw_df_mp_get_the1102
xc_vdW_DF.f90
bands.x00521E35  vdw_df_mp_xc_vdw_ 348
xc_vdW_DF.f90
bands.x00509E1C  v_xc_ 484
v_of_rho.f90
bands.x005075A9  v_of_rho_  58
v_of_rho.f90
bands.x004D8BA6  read_file_246
read_file.f90
bands.x0040609C  MAIN__ 92
bands.f90
bands.x00405DC2  Unknown   Unknown  Unknown
libc.so.6  0037F521D994  Unknown   Unknown  Unknown
bands.x00405CE9  Unknown   Unknown  Unknown
%

Thank you!
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[Pw_forum] make.sys for SR11000 supercomputer

[WANG Wei]

Dear Emine Kucukbenli,
Thank you for your information.
When I use the following paprameters to configure the quantum-espresso
4.2.1, I also encountered the error that is the same as
described in
http://www.democritos.it/pipermail/pw_forum/2009-February/011712.html .

./configure F90=mpixf90 F77=xf90 MPIF90=mpixf90 CC=xcc
BLAS_LIBS="-L/sysap/lib -lblas -parallel" LAPACK_LIBS="-L/sysap/lib -llapck
-parallel"

howover, the error is

checking whether make sets $(MAKE)... yes
checking whether Fortran files must be preprocessed... yes
checking how to get verbose linking output from xf90... -###
checking for Fortran 77 libraries of xf90...
-l/tmp/.20110128103655733394F90/conftest/conftest.L
-L/opt/SR11000xofort90/lib -lhf90vecmath -lhf90math -lf90 -lfiexpmpi
checking for dummy main to link with Fortran 77 libraries... unknown
configure: error: linking to Fortran libraries from C fails
See `config.log' for more details.

It seems to be difficult to resolve immediately.

Best Wishes
Vei Wang

On 27 January 2011 21:20, Emine Kucukbenli  wrote:

> Dear Vei Wang,
> What is the problem, what have you done?
> I might be the last person to be of help about this problem but you
> may want to take a look at these:
> http://www.democritos.it/pipermail/pw_forum/2006-November/005360.html
> http://www.democritos.it/pipermail/pw_forum/2009-February/011712.html
>
> something like the first report might help you get more answers.
> cheers,
> emine kucukbenli, phd student, sissa, italy
>
> Quoting WANG Wei :
>
> > Dear all,
> >
> > Who can send me the make.sys for SR11000 supercomputer for reference? I
> > always failed in the compilation of QE in SR11000 supercomputer. Thanks
> very
> > much.
> >
> > Best Regrads,
> > Vei Wang
> >
> >
> -
> > Institute for Materials Research (IMR),
> > Tohoku University
> > Email: wonvein at gmail.com
> >
> -
> >
>
>
>
> 
>   SISSA Webmail https://webmail.sissa.it/
>   Powered by Horde http://www.horde.org/
>
>
> ___
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> Pw_forum at pwscf.org
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[Pw_forum] make.sys for SR11000 supercomputer

[WANG Wei]

Dear all,

Who can send me the make.sys for SR11000 supercomputer for reference? I
always failed in the compilation of QE in SR11000 supercomputer. Thanks very
much.

Best Regrads,
Vei Wang

-
Institute for Materials Research (IMR),
Tohoku University
Email: wonvein at gmail.com
-
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[Pw_forum] van der Waals density functional

[WANG Wei]

Dear Michael,

I also use JuNoLo code. Yes, It can not perform optimized geometry
calculations. So I wonder to try QE CVS. Thanks everyone. I  wait for  the
exmaples of vdW-DF eagerly.

Best Regards,
Vei


On 13 January 2011 23:14, Michael Sullivan wrote:

> Dear all,
>
> It's in the CVS thanks especially to Stefano de Gironcoli and Timo
> Thonhauser. From what I've gathered, you're suppose to use RPBE
> pseudopotentials and override the functional using this: input_dft='vdw-df'
> in  You'll also need a generate a vdw-df kernel using
> generate_vdW_kernel_table.x which is found in $espresso/PW
>
> It seems to work ok for me in my optimizations, which JuNoLo can't do but I
> still haven't had a chance to do all the testing to ensure I don't have any
> problems.
>
> It seems they're using the method of Soler so you should probably have a
> look at their paper as well.
>
> From $espresso/PW/xc_vdW_DF.f90:
> This module calculates the non-local correlation contribution to the energy
>  !! and potential. This method is based on the method of Guillermo
> Roman-Perez
>  !! and Jose M. Soler described in:
>  !!
>  !!G. Roman-Perez and J. M. Soler, PRL 103, 096101 (2009)
>
>  !! henceforth referred to as SOLER. That method is a new implementation
>  !! of the method found in:
>  !!
>  !!M. Dion, H. Rydberg, E. Schroeder, D. C. Langreth, and
>  !!B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004).
>  !!
>  !! henceforth referred to as DION. Further information about the
>  !! functional and its corresponding potential can be found in:
>  !!
>  !!T. Thonhauser, V.R. Cooper, S. Li, A. Puzder, P. Hyldgaard,
>  !!and D.C. Langreth, Phys. Rev. B 76, 125112 (2007).
>  !!
>  !! A review article that shows many of the applications vdW-DF has been
>  !! applied to so far can be found at:
>  !!
>  !!D. C. Langreth et al., J. Phys.: Condens. Matter 21, 084203 (2009).
>
> If you want to try JuNoLo, it interfaces with Quantum ESPRESSO and can be
> found here:
> http://www.fz-juelich.de/iff/src/th1/JuNoLo/
>
> As this is CVS code, you might want to do a bit of testing until you feel
> comfortable that there aren't any issues with this part or one of the other
> parts the developers have changed or added.
>
> Hope that helps.
>
> Mike Sullivan
> Institute of High Performance Computing, Singapore
> michael at ihpc.a-star.edu.sg
> http://www.sullivan.sg/
> http://www.ihpc.a-star.edu.sg/
>
> From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On
> Behalf Of WANG Wei
> Sent: Thursday, January 13, 2011 9:47 PM
> To: PWSCF Forum
> Subject: Re: [Pw_forum] van der Waals density functional
>
> Dear Giuseppe Mattioli,
>
> Thank you for your reply. I mean that the vdW is calculated from first
> principles [vdW-DF  M. Dion et al., PRL 92, 246401 (2004)]. It will seem to
> be  implemented in QE 4.3 and no example yet. Thank you!
>
> see QE/Module/funct.f90
>  ! Special cases (dft_shortname):
>
>  !  "vdw-df"= "sla+pw+rpb+vdw"= vdW-DF
>  !  "bp"= "b88+p86"   = Becke-Perdew grad.corr.
>  !  "pw91"  = "pw +ggx+ggc"   = PW91 (aka GGA)
>  !  "blyp"  = "sla+b88+lyp+blyp"  = BLYP
>  !  "pbe"   = "sla+pw+pbx+pbc"= PBE
>  !  "revpbe"="sla+pw+rpb+pbc" = revPBE (Zhang-Yang)
>  !  "pbesol"="sla+pw+psx+psc" = PBEsol
>  !  "hcth"  = "nox+noc+hcth+hcth" = HCTH/120
>  !  "olyp"  = "nox+lyp+optx+blyp" = OLYP
>  !  "tpss"  = "sla+pw+meta+meta"  = TPSS Meta-GGA
>  !  "wc"= "sla+pw+wcx+pbc"= Wu-Cohen
>  !  "pbe0"  = "pb0x+pw+pb0x+pbc"  = PBE0
>  !  "hse"   = "nox+pw+hse+pbc"= Heyd-Scuseria-Ernzerhof HSE
> 06
>  !  "b3lyp" = "b3lp+vwn+b3lp+b3lp"= B3LYP
>  !
>  ! References:
>  !  vdW-DF  M. Dion et al., PRL 92, 246401 (2004)
>
> Best,
> WANG
>
>
> IHPC Values  ::  Impact   ::   Honesty   ::   Performance   ::
> Co-operation
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