[Pw_forum] QE-Dev Streaming
Please be aware today and tomorrow's morning sessions of the QE Developer Meeting will be transmitted in streaming on youtube. Here are the links: Today Morning Session Before Break: https://youtu.be/xE4hOlt-LXY Today Morning Session After Break: https://youtu.be/lpR91QQApMU Today Afternoon Session Before Break: https://youtu.be/6ghwf3bxtA4 Tomorrow Morning Session Before Break: https://youtu.be/d-rNgX7uhW4 Tomorrow Morning Session After Break: https://youtu.be/Q8nHysyUIoY All sessions will be recorded and make available on the QE related website right after the meeting. Ivan -- Ivan Girotto - igiro...@ictp.it High Performance Computing Specialist Information & Communication Technology Section The Abdus Salam - www.ictp.it International Centre for Theoretical Physics Strada Costiera, 11 - 34151 Trieste - IT Tel +39.040.2240.484 Fax +39.040.2240.249 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] URGENT
there are a few options. from the simplest makov-payne energy correction to more elaborated martyna-tuckerman or ems corrections. you can check the assume_isolated keyword in the &system namelist descritpion http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html stefano On 08/01/2017 22:20, ashkan shekaari wrote: Dear experts, In dealing with charged unit cells, what kind of scheme is applied in quantum espresso to reduce periodic-image errors? Regards, Ashkan/ / *Ashkan Shekaari* Plasma Physics Research Center Science and Research Branch I A U, 14778-93855 Tehran, Iran. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] URGENT
Dear experts, In dealing with charged unit cells, what kind of scheme is applied in quantum espresso to reduce periodic-image errors? Regards, Ashkan *Ashkan Shekaari* Plasma Physics Research Center Science and Research Branch I A U, 14778-93855 Tehran, Iran. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] PbTiO3 Tetragonal phase optimization problem
Dear ?? (Name and affiliation?),
Adding to the first answers, it looks to me that you are using
Vanderbilt ultra-soft pseudo potentials, but you do not specify a value
for 'ecutrho'. Did you check that the 'ecutwfc' is sufficient, ie did you
perform sufficient convergence studies?
Greetings from Paris,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935
On Sun, 8 Jan 2017, 朱林光 wrote:
I am a new qe user,and i have a problem about the PbTiO3 Tetragonal phase
optimization using vc-relax, the output result is much less than the accurate
one,i dont know how to do such optimization about tetragonal,can you give me
some advice,i really appreciate it. this is my input file:
&control
calculation = 'vc-relax',
restart_mode = 'from_scratch',
pseudo_dir = '$PSEUDO_DIR/'
outdir = '$OUTPUT_DIR/'
tstress = .true.
tprnfor = .true.
disk_io='high'
/
&system
ibrav=6
celldm(1)=7.8
celldm(3)=1.04
nat=5
ntyp=3
ecutwfc=26
occupations = 'smearing'
smearing= "gauss",
degauss=0.05,
/
&electrons
conv_thr = 1.D-8
diagonalization = 'david'
mixing_beta=0.7D0,
/
&IONS
/
&CELL
cell_dynamics='bfgs'
press=0.00
/
ATOMIC_SPECIES
Pb 207.2 Pb.pz-d-van.UPF
Ti 47.867 Ti.pz-sp-van_ak.UPF
O 15.9994 O.pz-van_ak.UPF
ATOMIC_POSITIONS
Pb 0.000 0.000 0.000
Ti 0.500 0.500 0.500
O 0.000 0.500 0.500
O 0.500 0.000 0.500
O 0.500 0.500 0.000
K_POINTS {automatic}
4 4 4 1 1 1
and output result is :
Begin final coordinates
new unit-cell volume =401.80625 a.u.^3 (59.54154 Ang^3 )
CELL_PARAMETERS (alat= 7.8000)
0.934542602 0.0 0.0
0.0 0.934542602 0.0
0.0 0.0 0.969470674
ATOMIC_POSITIONS (alat)
Pb 0.0 0.0 0.048659159
Ti 0.467271301 0.467271301 0.502840681
O0.0 0.467271301 0.439632316
O0.467271301 0.0 0.439632316
O0.467271301 0.467271301 -0.032489462
End final coordinates
the accurate result is 3.9,and c/a is about 1.04, i dont know why my result is
smaller than it? please help me,i really appreciate!
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] PbTiO3 Tetragonal phase optimization problem
I agree too such values are already good ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] PbTiO3 Tetragonal phase optimization problem
On Sun, Jan 8, 2017 at 1:15 PM, 朱林光 wrote: > the accurate result is 3.9,and c/a is about 1.04, i dont know why my > result is smaller than it? your results are 3.86 A, c/a=1.037. They look to me within the typical error of these calculations Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] PbTiO3 Tetragonal phase optimization problem
I am a new qe user,and i have a problem about the PbTiO3 Tetragonal phase
optimization using vc-relax, the output result is much less than the accurate
one,i dont know how to do such optimization about tetragonal,can you give me
some advice,i really appreciate it. this is my input file:
&control
calculation = 'vc-relax',
restart_mode = 'from_scratch',
pseudo_dir = '$PSEUDO_DIR/'
outdir = '$OUTPUT_DIR/'
tstress = .true.
tprnfor = .true.
disk_io='high'
/
&system
ibrav=6
celldm(1)=7.8
celldm(3)=1.04
nat=5
ntyp=3
ecutwfc=26
occupations = 'smearing'
smearing= "gauss",
degauss=0.05,
/
&electrons
conv_thr = 1.D-8
diagonalization = 'david'
mixing_beta=0.7D0,
/
&IONS
/
&CELL
cell_dynamics='bfgs'
press=0.00
/
ATOMIC_SPECIES
Pb 207.2 Pb.pz-d-van.UPF
Ti 47.867 Ti.pz-sp-van_ak.UPF
O 15.9994 O.pz-van_ak.UPF
ATOMIC_POSITIONS
Pb 0.000 0.000 0.000
Ti 0.500 0.500 0.500
O 0.000 0.500 0.500
O 0.500 0.000 0.500
O 0.500 0.500 0.000
K_POINTS {automatic}
4 4 4 1 1 1
and output result is :
Begin final coordinates
new unit-cell volume =401.80625 a.u.^3 (59.54154 Ang^3 )
CELL_PARAMETERS (alat= 7.8000)
0.934542602 0.0 0.0
0.0 0.934542602 0.0
0.0 0.0 0.969470674
ATOMIC_POSITIONS (alat)
Pb 0.0 0.0 0.048659159
Ti 0.467271301 0.467271301 0.502840681
O0.0 0.467271301 0.439632316
O0.467271301 0.0 0.439632316
O0.467271301 0.467271301 -0.032489462
End final coordinates
the accurate result is 3.9,and c/a is about 1.04, i dont know why my result is
smaller than it? please help me,i really appreciate!
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] PbTiO3 Tetragonal phase optimization problem
Hi Which output result? Pls put your input here ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] PbTiO3 Tetragonal phase optimization problem
I am a new qe user,and i have a problem about the PbTiO3 Tetragonal phase optimization using vc-relax, the output result is much less than the accurate one,i dont know how to do such optimization about tetragonal,can you give me some advice,i really appreciate it. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Relax writes out an odd sentence between the calculation
It's a Scalapack library, called by PZHEED (in LAXlib/zhpev_drv.f90). As
long as the call to the latter is correct, no such error should occur
Paolo
On Sat, Jan 7, 2017 at 2:02 AM, Mofrad, Amir Mehdi (MU-Student) <
am...@mail.missouri.edu> wrote:
> Dear all QE users and developers,
>
>
> I have been trying to run a simple relax calculation on a cluster with 16
> processors but on my output file it keeps giving me this sentence although
> it computes the total energy in between. Any help would be appreciated.
>
>
>
> PZUNMTR parameter number 16 had an illegal value
> {0,0}: On entry to
> PZUNMTR parameter number 16 had an illegal value
> {0,0}: On entry to
> PZUNMTR parameter number 16 had an illegal value
> ethr = 4.84E-10, avg # of iterations = 2.0
>
> total cpu time spent up to now is 754.1 secs
>
> total energy =-863.64188784 Ry
> Harris-Foulkes estimate =-863.64188787 Ry
> estimated scf accuracy< 0.0007 Ry
>
> iteration # 11 ecut=70.00 Ry beta=0.70
> Davidson diagonalization with overlap
> {0,0}: On entry to
> PZUNMTR parameter number 16 had an illegal value
> {0,0}: On entry to
> PZUNMTR parameter number 16 had an illegal value
> {0,0}: On entry to
>
>
> Best,
>
>
> Amir M. Mofrad
>
> University of Missouri
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Distribution of wavefunctions
On Sun, Jan 8, 2017 at 3:43 AM, jql...@fudan.edu.cn
wrote:
When the number of points of of FFT mesh is divisible by CPU cores ,
> every CPU store the equal number of wavefunctions
>
no: every CPU stores an equal number of grid points for all wavefunctions,
at least with the default parallelization
> If not divisible, there would be many zero values in the variable *psic*
> after *call **invfft ('Wave', psic, dffts)* in subroutine *sum_band*,
> i.e., wavefunctions in real space.
>
So if I calculate something like , I just evaluate it as sum(
> psi_i*psj ) /(nr1*nr2*nr3) but not sum( psi_i*psj ) /(nr1x*nr2x*nr3x),
> where nr1, nr2, nr3 shown as " Dense grid:
> G-vectors FFT dimensions: (nr1, nr2, nr3)" in standard output of QE.
>
you are mixing up two different aspects. The dimensions of arrays:
nr1x,nr2x,nr3x, may exceed the dimensions of FFT transforms: nr1,nr2,nr3,
for some values of the latter. Typically, it is convenient to set nr1x
=nr1+1 if nr1 is a power of 2, for obscure reasons related to how the
memory is organized and accessed. This holds for either serial or parallel
execution. In parallel execution, the size of the "slices" of the
real-space FFT grid may be different on different processors, but this is
taken into account by the code. In all cases, the correct volume element
for integration is Omega/(nr1*nr2*nr3), not Omega/(nr1x*nr2x*nr3x), so
<\psi_i|\psi_j> = \sum_k\psi^*_i(k)\psi_j(k) / (nr1*nr2*nr3) (in parallel:
summed over processors) where k runs over FFT grid points (in parallel:
over the local FFT grid)
Paolo
Paolo
Best regards!
Jiqiang Li
Fudan University
--
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum
