[Pw_forum] Band Structure of Graphite
0.50 1.00
0.15 0.15 0.50 1.00
0.14 0.14 0.50 1.00
0.12 0.12 0.50 1.00
0.11 0.11 0.50 1.00
0.09 0.09 0.50 1.00
0.083332 0.083332 0.50 1.00
0.06 0.06 0.50 1.00
0.04 0.04 0.50 1.00
0.03 0.03 0.50 1.00
0.01 0.01 0.50 1.00
0.00 0.00 0.50 1.00
0.025000 0.00 0.50 1.00
0.05 0.00 0.50 1.00
0.075000 0.00 0.50 1.00
0.10 0.00 0.50 1.00
0.125000 0.00 0.50 1.00
0.15 0.00 0.50 1.00
0.175000 0.00 0.50 1.00
0.20 0.00 0.50 1.00
0.225000 0.00 0.50 1.00
0.25 0.00 0.50 1.00
0.275000 0.00 0.50 1.00
0.30 0.00 0.50 1.00
0.325000 0.00 0.50 1.00
0.35 0.00 0.50 1.00
0.375000 0.00 0.50 1.00
0.40 0.00 0.50 1.00
0.425000 0.00 0.50 1.00
0.45 0.00 0.50 1.00
0.475000 0.00 0.50 1.00
0.50 0.00 0.50 1.00
0.491667 0.016667 0.50 1.00
0.48 0.03 0.50 1.00
0.475000 0.05 0.50 1.00
0.46 0.06 0.50 1.00
0.458333 0.08 0.50 1.00
0.44 0.09 0.50 1.00
0.441666 0.11 0.50 1.00
0.42 0.12 0.50 1.00
0.424999 0.14 0.50 1.00
0.416665 0.15 0.50 1.00
0.408332 0.183332 0.50 1.00
0.38 0.18 0.50 1.00
0.391665 0.216665 0.50 1.00
0.383331 0.21 0.50 1.00
0.374998 0.249998 0.50 1.00
0.34 0.24 0.50 1.00
0.358331 0.283331 0.50 1.00
0.349997 0.27 0.50 1.00
0.341664 0.316664 0.50 1.00
0.30 0.30 0.50 1.00
*SCF input:*
&CONTROL
calculation = "scf",
pseudo_dir = "/home/koa/soft/qe4.2/espresso-4.2/pseudo",
outdir = "/home/koa/Graphite(2010-08-16)-A/Bulk/Band-DOS/tmp",
prefix='bulk'
/
&SYSTEM
ibrav = 4,
a = 2.457917036,
b = 2.457917036,
c = 6.302440996,
cosab = -0.5,
cosac = 1.0,
cosbc = 1.0,
nat = 4,
ntyp = 1,
ecutwfc = 40.D0,
ecutrho = 480.D0,
occupations = 'smearing'
smearing ='mp',
degauss = 0.03,
nspin = 2,
starting_magnetization(1)= 0.01,
london=.true.,
/
&ELECTRONS
conv_thr = 1.D-6,
mixing_beta = 0.7D0,
diagonalization = "david",
/
ATOMIC_SPECIES
C 12.0107 C.pbe-rrkjus.UPF
ATOMIC_POSITIONS {angstrom}
C 0.0 0.0 0.0
C 0.0 1.419079061 0.0
C 0.0 0.0 3.151220498
C 1.228958518 0.709539531 3.151220498
K_POINTS {automatic}
10 10 5 1 1 1
Truly Yours
Masoud Nahali
SUT
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[Pw_forum] Giving shift in K points
Hi Quantum espresso user, I have to run plane wave calcuation on a periodic stucture to predict the band gap,as my system has 200 atoms (which has 5 unit cells),thus for scf I prefer to choose the k point as K_POINTS automatic 1 1 1 0 0 0 where I gave the shift as 0.I would like to ask is it possible to give shift in K_Points for periodic system?as the concept is not clear to me ,can anyone please suggest me some papers or book ?and I would be very greatfull if my question is answered. Thanks a lot in advance Dimpy. Dimpy Sharma ETG-Group Tyndall National Institute Cork -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100823/a98b5d63/attachment.htm
[Pw_forum] Parallel bandstructure calculations
Il giorno 23/ago/2010, alle ore 16.32, Nicki Frank Hinsche ha scritto: > Hi there, > > I am currently doing calculations of iso-energy surfaces on doped > semiconductors. Therefore I generate with an external program a quite > big k-point mesh for which I want to determine the eigenvalues and > later on construct the iso-energy surface with a tetrahedron method. > My problem is the running time of the bandstructure calculation. > > The size of the unit (super)-cells is in the order of 30-50 atoms, > containing 1 or 2 different atomic species. For k-points in the order > of 4000-6000 the eigenvalues have to be calculated (most often around > 50-100 ev's for each k-point). > > > After the scf-calculation is done quite fast, I am running the nscf > bandstructure calc. with the command > > > mpirun -np 32 pw.x -npool 4 -diag 16 The correct version of this command line should be mpirun -np 32 pw.x -npool 4 -ndiag 16 but this would not work either since ndiag must be smaller or equal to nproc/npool (which is 8 in your case). So you should either use mpirun -np 32 pw.x -npool 4 -ndiag 4 or mpirun -np 64 pw.x -npool 4 -ndiag 16 I suggest you to use this in combination with scalapack libraries, since it may improve a lot the speed when the number of bands is very large (as in your case). If this isn't fast enough for your needs, probably you'll have to switch to another method, such as Shirley's interpolation for instance (see http://arxiv.org/abs/0908.3876). HTH GS > > > but the calculation isn't done parallel, as the output says: > > Parallel version (MPI), running on32 processors > K-points division: npool =4 > R & G space division: proc/pool =8 > > Subspace diagonalization in iterative solution of the eigenvalue > problem: > a serial algorithm will be used ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100823/bce491a2/attachment.htm -- next part -- A non-text attachment was scrubbed... Name: smime.p7s Type: application/pkcs7-signature Size: 1753 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100823/bce491a2/attachment.bin
[Pw_forum] Parallel bandstructure calculations
Hi there, I am currently doing calculations of iso-energy surfaces on doped semiconductors. Therefore I generate with an external program a quite big k-point mesh for which I want to determine the eigenvalues and later on construct the iso-energy surface with a tetrahedron method. My problem is the running time of the bandstructure calculation. The size of the unit (super)-cells is in the order of 30-50 atoms, containing 1 or 2 different atomic species. For k-points in the order of 4000-6000 the eigenvalues have to be calculated (most often around 50-100 ev's for each k-point). After the scf-calculation is done quite fast, I am running the nscf bandstructure calc. with the command mpirun -np 32 pw.x -npool 4 -diag 16 but the calculation isn't done parallel, as the output says: Parallel version (MPI), running on32 processors K-points division: npool =4 R & G space division: proc/pool =8 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used due to this, the calculation runs much longer than 72 hours...to long for me and our cluster system So is there a possibility to parallelize the bandstructure calculation efficiently and to reduce tje calculation time? thanks in advance, Nicki - Nicki Frank Hinsche, Dipl. Phys. Institute of physics - Theoretical physics, Martin-Luther-University Halle-Wittenberg, Von-Seckendorff-Platz 1, Room 1.07 D-06120 Halle/Saale, Germany Tel.: ++49 345 5525462 - Fellow of the International Max Planck Re- search School-MPI for Microstructure Physics -
[Pw_forum] yes or no question regarding the use of the lelfied tag in the pw.x code
Dear all, I have a very simple question; is it possible to use the "lelfield=.true." in the PW.X code and apply two electric fields along two different directions in a hexagonal, orthorombic, or monoclinic unit cell? I did some calculations on cubic lattices and I was able to apply an electric field along a diagonal direction of a cubic-lattice by decomposing the diagonal-electric-field into its respective cartesian components; in other words, if the magnitude of the electric field along a diagonal direction is 0.01 a.u. (in a cubic system); then, the components of that electric field will be: 0.007071 a.u. along a (or b or c) and 0.007071 a.u. along b (or a or c). I wonder if the same approach is valid for non-cubic lattices as well? Thanks a lot for your help, S. Sanchez -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100823/f318ce9b/attachment.htm
[Pw_forum] Test
Sorry, this is a test because I didn't see my several recent posts showed up in the forum. huiqun zhou @earth sciences, nanjing university, china -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100823/cb45270a/attachment.htm
[Pw_forum] question about pseudopotential generation by ld1.x
Thank you so much, I realized that it is full relativistic thing and spin-orbital coupling is needed. I am working on element not that heavy, so actually not so necessary for me. Thank you for telling me anyway. I meant spikes, sorry for confusion... Best Wishes Jia On Mon, Aug 23, 2010 at 4:25 AM, Lorenzo Paulatto wrote: > On Fri, 20 Aug 2010 04:29:19 +0200, jia chen wrote: >>First, in a example to generate Pt pseudopotential in atomic_doc, the >> configuration of pseudo is specified as following >> 7 >> 5D ?3 ?2 ?4.00 ?0.00 ?2.10 ?2.40 ?1.50 >> 5D ?3 ?2 ?0.00 -0.20 ?2.10 ?2.40 ?1.50 >> 5D ?3 ?2 ?4.00 ?0.00 ?2.10 ?2.40 ?2.50 >> 5D ?3 ?2 ?0.00 -0.20 ?2.10 ?2.40 ?2.50 >> 6P ?2 ?1 ?0.00 -0.00 ?3.30 ?3.30 ?0.50 >> 6P ?2 ?1 ?0.00 -0.00 ?3.40 ?3.40 ?1.50 >> 6S ?1 ?0 ?2.00 ?0.00 ?2.60 ?2.60 ?0.50 >> >> I don't know why, for example, 5D orbitals need four lines? > > This is a full-relativistic pseudopotential, spin and orbital angular > momentum are coupled to give the total angular momentum (usually referred > to as "j") > >> Moreover, what does the last number (1.50, 2.50...) represent? > > It is the total angular momentum. > >> Secondly, after plotting logarithmic derivatives, I found some >> 'sparks', both in atomic and pseudo wave functions. I would like to >> know if this is a sign of trouble? > > Please define a spark, or attach a picture. > >> Best Wishes > > best regards > > > -- > Lorenzo Paulatto > post-doc @ IMPMC/UPMC - Universit? Paris 6 > phone: +33 (0)1 44 27 74 89 > www: ? http://www-int.impmc.upmc.fr/~paulatto/ > > previously (take note of the change!): > phd student @ SISSA ?& ?DEMOCRITOS (Trieste) > phone: +39 040 3787 511 > www: ? http://people.sissa.it/~paulatto/ > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Jia Chen Dept of Chemistry Princeton University Princeton, NJ 08544
[Pw_forum] question about pseudopotential generation by ld1.x
On Aug 23, 2010, at 10:25 AM, Lorenzo Paulatto wrote: > On Fri, 20 Aug 2010 04:29:19 +0200, jia chen wrote: > >> Secondly, after plotting logarithmic derivatives, I found some >> 'sparks', both in atomic and pseudo wave functions. I would like to >> know if this is a sign of trouble? > > Please define a spark, or attach a picture. most likely, he was meaning "spikes" - just a guess ... SB --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100823/fcef0779/attachment.htm
[Pw_forum] ambiguous results with vc-relax
I did similar thing before, total energy doesn't need to converge... On Mon, Aug 23, 2010 at 2:22 AM, Guda Karthik wrote: > Hi, > > ??? The total energy doesn't converge till 80 Ryd of ecutwfc. I am using Ni > and Ti USPPs (Ti.pbe-sp-van_ak.UPF, Ni.pbe-nd-rrkjus.UPF). My calculations > become very slow while using such a large kinetic energy cutoff. am I doing > something wrong here? > > regards, > Karthik > > On Tue, Aug 17, 2010 at 4:46 PM, Stefano de Gironcoli > wrote: >> >> please note that the two outputs that you submitted ARE NOT examples of >> vc-relaxation but of structural relaxation of the internal coordinates >> only. Your question is anyway legittimate... >> Are you sure to have converged the total energy of your system with >> respect to cutoff to a sufficient level ? >> when comparing ?different volumes one is using different basis sets in >> the two cases. If convergence w.r.t. cutoff is not sufficient this ?can >> lead to sudden decreases of the energy when increasing the volume. >> >> stefano >> SISSA and DEMOCRITOS >> >> Guda Karthik wrote: >> > Hi, >> > >> > ? ? Here are the input and output files. >> > >> > ? ? b19_Acklatpos_new.* - original structure >> > >> > ? ? b19_pwscf.* - scf calculation with a structure obtained after >> > vc-relax >> > >> > ? ? Please have a look if they are of help. >> > >> > regards, >> > Karthik >> > >> > On Sat, Aug 14, 2010 at 6:27 AM, Paolo Giannozzi >> > wrote: >> > >> > >> >> On Aug 4, 2010, at 4:41 , Guda Karthik wrote: >> >> >> >> >> >>> I am trying to relax an orthorhombic structure using vc-relax >> >>> (celldofree - xyz). I start with a structure which is at a Pressure >> >>> of -20.5 Kbar and at the end of the vc-relax I get a structure >> >>> which is at a pressure of -0.21 Kbar. Surprisingly, the structure >> >>> at pressure closer to zero is higher in energy than the original >> >>> structure by 8 * 10^-4 eV/formula unit. All the symmetry elements >> >>> have been conserved during relaxation and the initial and final >> >>> structures are the same. I am not able to make sense of this >> >>> result. I observe this inconsistency in my B2 structure as well. >> >>> Please help regarding this. >> >>> >> >> hard to help without input and output >> >> >> >> P. >> >> --- >> >> Paolo Giannozzi, Dept of Physics, University of 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 >> >> >> >> >> > >> > >> > >> > >> > >> > >> > ___ >> > Pw_forum mailing list >> > Pw_forum at pwscf.org >> > http://www.democritos.it/mailman/listinfo/pw_forum >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum > > > > -- > Karthik Guda > Graduate Student > Materials Engineering > Purdue University > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Jia Chen Dept of Chemistry Princeton University Princeton, NJ 08544
[Pw_forum] Total energy value in QE, strange value.
Dear Forum,
I calculated the energy of a aluminium surface, but the value that i
obtained using this is 'extremely high' energy, i obtain the same using
4.2.1 and 4.1 version of QE.
My input file is :
=
&CONTROL
calculation = 'scf'
prefix= 'al-111-43.5'
tprnfor = .true.
wfcdir= './restore/'
pseudo_dir= '/home/jperalta/pseudo/'
outdir= './restore'
/
&SYSTEM
ibrav = 0
celldm(1) = 1.0
nat = 21
ntyp = 1
ecutwfc = 30
ecutrho = 500
degauss = 0.03
occupations = 'smearing'
smearing = 'mv'
nspin = 2
starting_magnetization= 0.1
nbnd = 300
/
&ELECTRONS
electron_maxstep = 300
mixing_mode = 'local-TF'
mixing_beta = 0.3
mixing_ndim = 10
/
&IONS
! ion_dynamics = 'bfgs'
/
&CELL
! cell_dynamics = 'bfgs'
! press = 0.0D0
! press_conv_thr= 0.1D0
/
ATOMIC_SPECIES
Al 26.982 Al.pbe-sp-van.UPF
ATOMIC_POSITIONS (angstrom)
Al 4.295143 -2.479802 43.5
Al 5.726858 -3.306403 41.689899
Al 1.431714 -0.826601 41.689899
Al 2.863429 -3.306403 41.689899
Al 4.295143 -0.826601 41.689899
Al 2.863429 -1.653201 39.351919
Al 7.158572 -4.133004 39.351919
Al 5.726858 -1.653201 39.351919
Al 4.295143 -4.133004 39.351919
Al 8.590287 -4.959604 37.013940
Al 4.295143 -2.479802 37.013940
Al 5.726858 -4.959604 37.013940
Al 7.158572 -2.479802 37.013940
Al 5.726858 -3.306403 34.675960
Al 1.431714 -0.826601 34.675960
Al 2.863429 -3.306403 34.675960
Al 4.295143 -0.826601 34.675960
Al 2.863429 -1.653201 32.337980
Al 7.158572 -4.133004 32.337980
Al 5.726858 -1.653201 32.337980
Al 4.295143 -4.133004 32.337980
K_POINTS (automatic)
6 6 6 0 0 0
CELL_PARAMETERS {cubic}
10.8221920.000.00
5.411096 -9.372293 0.00
0.00 0.00139.892407
i change some electrons parameters in order to improve the convergence. I
don't know if the enery problem is caused for some special parameter or some
like that. but in a paper of Sanchez et al (Molecular Physics, 2004, vol
102, 1045-1055), the energies are aroung 2 to 20 eV.
And the ouput in my case say :
the Fermi energy is-1.8658 ev
!total energy = -3357.65873780 Ry ---> 2K eV
by atom.
Harris-Foulkes estimate = -3357.65873669 Ry
estimated scf accuracy< 0.0057 Ry
The total energy is the sum of the following terms:
one-electron contribution = -110140.98098627 Ry
hartree contribution = 54852.05508820 Ry
xc contribution =-409.97773145 Ry
ewald contribution= 52341.24991020 Ry
smearing contrib. (-TS) = -0.00501849 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization= 0.00 Bohr mag/cell
convergence has been achieved in 34 iterations
Any help i really appreciate it.
Best Regards
Joaquin Peralta
Iowa State University.
--
Group of NanoMaterials
http://www.gnm.cl
Joaqu?n Andr?s Peralta Camposano
http://www.lpmd.cl/jperalta
In a world without frontiers,
who needs Gates and Win.
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[Pw_forum] question about pseudopotential generation by ld1.x
On Fri, 20 Aug 2010 04:29:19 +0200, jia chen wrote: >First, in a example to generate Pt pseudopotential in atomic_doc, the > configuration of pseudo is specified as following > 7 > 5D 3 2 4.00 0.00 2.10 2.40 1.50 > 5D 3 2 0.00 -0.20 2.10 2.40 1.50 > 5D 3 2 4.00 0.00 2.10 2.40 2.50 > 5D 3 2 0.00 -0.20 2.10 2.40 2.50 > 6P 2 1 0.00 -0.00 3.30 3.30 0.50 > 6P 2 1 0.00 -0.00 3.40 3.40 1.50 > 6S 1 0 2.00 0.00 2.60 2.60 0.50 > > I don't know why, for example, 5D orbitals need four lines? This is a full-relativistic pseudopotential, spin and orbital angular momentum are coupled to give the total angular momentum (usually referred to as "j") > Moreover, what does the last number (1.50, 2.50...) represent? It is the total angular momentum. > Secondly, after plotting logarithmic derivatives, I found some > 'sparks', both in atomic and pseudo wave functions. I would like to > know if this is a sign of trouble? Please define a spark, or attach a picture. > Best Wishes best regards -- Lorenzo Paulatto post-doc @ IMPMC/UPMC - Universit? Paris 6 phone: +33 (0)1 44 27 74 89 www: http://www-int.impmc.upmc.fr/~paulatto/ previously (take note of the change!): phd student @ SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 www: http://people.sissa.it/~paulatto/
[Pw_forum] Local magnetic moment
On 08/22/2010 08:16 PM, Duy Le wrote:
> If an electron has negative Sz, its magnetic moment would be negative.
> Sz of majority spin electrons in your system is negative.
More pragmatically, I would say that the number of spin-down electrons
(projected onto the atomic orbitals of that atom) is larger than the
number of spin-up electrons. That's how the magnetization is calculated
m=(\rho_{up} - \rho_{down})/\rho_{tot}
where
\rho_{tot} = \rho_{up} + \rho_{down}
> Just flip the molecule (system) 180o (change direction of z
> coordinate) you will get positive magnetic moments
I don't think this will work. The spin space is other than the atomic
coordinate space and, unless there is a spin-orbit coupling interaction,
they are decoupled at the LSDA level. In order to reverse the
magnetization you could try to start with opposite
starting_magnetization(i) w.r.t. to your present starting value(s).
> (but you don't have to).
I agree, you will get the same total energy.
HTH
GS
> --
> Duy Le
> PhD Student
> Department of Physics
> University of Central Florida.
>
> "Men don't need hand to do things"
>
>
> On Sun, Aug 22, 2010 at 2:02 PM, Padmaja Patnaik
> mailto:padmaja_patnaik at yahoo.co.uk>>
> wrote:
>
> Dear all
> I have a doubt in the value obtained for local magnetic moment of
> the atoms. The pdos.out file, towards its end shows the value of
> polarization on each atom of the sample which gives us the value
> of local magnetic moment of each atom. Many of these values are
> found to be negative in my calculations. What does it mean? How
> can a magnetic moment value be negative?
>
>
> Regards
> Padmaja Patnaik
> Research Scholar
> Dept of Physics
> IIT Bombay
> Mumbai, India
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
--
Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
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[Pw_forum] DOS
Hi,
I am calculating the DOS of states of free Pt atom and using the following
input file for SCF calculation, but it is giving me negative DOS, Can you
please help me how can I get rid from this and get the proper DOS.
Thank you
&control
title = 'Pt',
calculation = 'scf',
restart_mode = 'from_scratch',
nstep = 100,
tprnfor = .TRUE.,
outdir = './tmp',
prefix = 'Pt',
forc_conv_thr = 1.0D-4,
disk_io = 'high',
pseudo_dir = './pseudo'
/
&system
ibrav= 0,
celldm(1)= 15 ,
nat=1, ntyp= 1,
ecutwfc = 35,
ecutrho = 400,
starting_magnetization(1)=0.5,
nspin=2,
nbnd=28,
occupations='smearing', smearing='mv', degauss=0.008
/
&electrons
! conv_thr = 5.0d-8,
mixing_beta = 0.5,
diagonalization = 'david',
startingpot = 'atomic',
startingwfc = 'atomic'
/
&ions
ion_dynamics='bfgs'
/
ATOMIC_SPECIES
Pt 195.084 Pt.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS (alat)
Pt 0.00.0 0.0
K_POINTS automatic
1 1 1 0 0 0
CELL_PARAMETERS {cubic}
CELL_PARAMETERS {cubic}
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
[Pw_forum] Local magnetic moment
> > > -- * Han Hsu, Ph.D. Postdoctoral Associate Department of Chemical Engineering & Materials Science University of Minnesota http://www.cems.umn.edu/~hsuhan <http://www.cems.umn.edu/%7Ehsuhan> * -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100822/7e07d8a7/attachment-0001.htm -- Message: 6 Date: Mon, 23 Aug 2010 02:22:37 -0400 From: Guda Karthik Subject: Re: [Pw_forum] ambiguous results with vc-relax To: PWSCF Forum , Stefano de Gironcoli ??? Message-ID: ??? Content-Type: text/plain; charset="iso-8859-1" Hi, ? ? The total energy doesn't converge till 80 Ryd of ecutwfc. I am using Ni and Ti USPPs (Ti.pbe-sp-van_ak.UPF, Ni.pbe-nd-rrkjus.UPF). My calculations become very slow while using such a large kinetic energy cutoff. am I doing something wrong here? regards, Karthik On Tue, Aug 17, 2010 at 4:46 PM, Stefano de Gironcoli wrote: > please note that the two outputs that you submitted ARE NOT examples of > vc-relaxation but of structural relaxation of the internal coordinates > only. Your question is anyway legittimate... > Are you sure to have converged the total energy of your system with > respect to cutoff to a sufficient level ? > when comparing? different volumes one is using different basis sets in > the two cases. If convergence w.r.t. cutoff is not sufficient this? can > lead to sudden decreases of the energy when increasing the volume. > > stefano > SISSA and DEMOCRITOS > > Guda Karthik wrote: > > Hi, > > > >? ???Here are the input and output files. > > > >? ???b19_Acklatpos_new.* - original structure > > > >? ???b19_pwscf.* - scf calculation with a structure obtained after > vc-relax > > > >? ???Please have a look if they are of help. > > > > regards, > > Karthik > > > > On Sat, Aug 14, 2010 at 6:27 AM, Paolo Giannozzi >wrote: > > > > > >> On Aug 4, 2010, at 4:41 , Guda Karthik wrote: > >> > >> > >>> I am trying to relax an orthorhombic structure using vc-relax > >>> (celldofree - xyz). I start with a structure which is at a Pressure > >>> of -20.5 Kbar and at the end of the vc-relax I get a structure > >>> which is at a pressure of -0.21 Kbar. Surprisingly, the structure > >>> at pressure closer to zero is higher in energy than the original > >>> structure by 8 * 10^-4 eV/formula unit. All the symmetry elements > >>> have been conserved during relaxation and the initial and final > >>> structures are the same. I am not able to make sense of this > >>> result. I observe this inconsistency in my B2 structure as well. > >>> Please help regarding this. > >>> > >> hard to help without input and output > >> > >> P. > >> --- > >> Paolo Giannozzi, Dept of Physics, University of 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 > >> > >> > > > > > > > > > > > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Karthik Guda Graduate Student Materials Engineering Purdue University -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100823/e0ed091c/attachment-0001.htm -- Message: 7 Date: Mon, 23 Aug 2010 02:30:01 -0400 From: Guda Karthik Subject: Re: [Pw_forum] error while running in diff versions with the ??? same input file To: PWSCF Forum Message-ID: ??? Content-Type: text/plain; charset="iso-8859-1" Thank you very much. Its working now. On Sun, Aug 22, 2010 at 5:46 PM, Han Hsu wrote: > you might want to try > > cell_dofree= 'xyz' > > instead of > > cell_dofree= xyz > > Han > > On Sun, Aug 22, 2010 at 4:10 PM, Guda Karthik gmail.com>wrote: > >> Hi, >> >>? ???I am trying to run the following input file in *ver
[Pw_forum] error while running in diff versions with the same input file
Thank you very much. Its working now. On Sun, Aug 22, 2010 at 5:46 PM, Han Hsu wrote: > you might want to try > > cell_dofree= 'xyz' > > instead of > > cell_dofree= xyz > > Han > > On Sun, Aug 22, 2010 at 4:10 PM, Guda Karthik gmail.com>wrote: > >> Hi, >> >> I am trying to run the following input file in *version 4.1.2 *as >> well as *version 4.2.1*. While running version 4.1.2, I get the error >> *reading >> namelist cell #error* but in 4.2.1 I get no error. Please help. Are there >> any changes in the input format? >> >> Input file: >> >> >> &CELL >> cell_dofree = xyz, >> >> / >> >> regards, >> >> -- >> Karthik Guda >> Graduate Student >> Materials Engineering >> Purdue University >> >> >> > > > -- > * > Han Hsu, Ph.D. > Postdoctoral Associate > Department of Chemical Engineering & Materials Science > University of Minnesota > http://www.cems.umn.edu/~hsuhan <http://www.cems.umn.edu/%7Ehsuhan> > * > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Karthik Guda Graduate Student Materials Engineering Purdue University -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100823/cbf9c8e4/attachment-0001.htm
[Pw_forum] ambiguous results with vc-relax
Hi, The total energy doesn't converge till 80 Ryd of ecutwfc. I am using Ni and Ti USPPs (Ti.pbe-sp-van_ak.UPF, Ni.pbe-nd-rrkjus.UPF). My calculations become very slow while using such a large kinetic energy cutoff. am I doing something wrong here? regards, Karthik On Tue, Aug 17, 2010 at 4:46 PM, Stefano de Gironcoli wrote: > please note that the two outputs that you submitted ARE NOT examples of > vc-relaxation but of structural relaxation of the internal coordinates > only. Your question is anyway legittimate... > Are you sure to have converged the total energy of your system with > respect to cutoff to a sufficient level ? > when comparing different volumes one is using different basis sets in > the two cases. If convergence w.r.t. cutoff is not sufficient this can > lead to sudden decreases of the energy when increasing the volume. > > stefano > SISSA and DEMOCRITOS > > Guda Karthik wrote: > > Hi, > > > > Here are the input and output files. > > > > b19_Acklatpos_new.* - original structure > > > > b19_pwscf.* - scf calculation with a structure obtained after > vc-relax > > > > Please have a look if they are of help. > > > > regards, > > Karthik > > > > On Sat, Aug 14, 2010 at 6:27 AM, Paolo Giannozzi >wrote: > > > > > >> On Aug 4, 2010, at 4:41 , Guda Karthik wrote: > >> > >> > >>> I am trying to relax an orthorhombic structure using vc-relax > >>> (celldofree - xyz). I start with a structure which is at a Pressure > >>> of -20.5 Kbar and at the end of the vc-relax I get a structure > >>> which is at a pressure of -0.21 Kbar. Surprisingly, the structure > >>> at pressure closer to zero is higher in energy than the original > >>> structure by 8 * 10^-4 eV/formula unit. All the symmetry elements > >>> have been conserved during relaxation and the initial and final > >>> structures are the same. I am not able to make sense of this > >>> result. I observe this inconsistency in my B2 structure as well. > >>> Please help regarding this. > >>> > >> hard to help without input and output > >> > >> P. > >> --- > >> Paolo Giannozzi, Dept of Physics, University of 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 > >> > >> > > > > > > > > > > > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Karthik Guda Graduate Student Materials Engineering Purdue University -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100823/e0ed091c/attachment.htm
