[Pw_forum] PWSCF version 5.0.2 vs 5.2.0

[Jaret Qi]

Hi all,when I run a vc-relax with spin true using version 5.2.0, it shows the 
magnetization of each atom as well as the total and absolute magnetization 
during relaxation run. But using 5.0.2 version, it shows only total and 
absolute magnetization. My concern is how to get the magnetization of each atom 
using 5.0.2 version?I guess I should use pdos, am I right? 
best,jaretASU___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] anatase errors

[Safa Alzaim]

Many thanks, Giovanni, for your explanation. Unfortunately, I am still
getting errors. What could be the issue with the code below? I've checked
all the values.
Thanks,
Safa


   title = anatase1 ,
 calculation = 'scf' ,
restart_mode = 'from_scratch' ,
  wf_collect = .true. ,
  outdir = '/home/osboxes/qe/PWgui-5.2.1/' ,
  wfcdir = '/home/osboxes/qe/PWgui-5.2.1/' ,
  pseudo_dir = '/home/osboxes/qe/mypseudo/' ,
  prefix = 'anatasetry1' ,
 /
 
   ibrav = 7,
   A = 3.73 ,
   C = 9.37 ,
 nat = 6,
ntyp = 2,
 ecutwfc = 40 ,
 ecutrho = 320 ,
 /
 
  conv_thr = 1.0d-8 ,
 mixing_mode = 'plain' ,
 diagonalization = 'david' ,
 /
ATOMIC_SPECIES
   Ti   46.86700  Ti.blyp-sp-hgh.UPF
O   15.99400  O.blyp-hgh.UPF
ATOMIC_POSITIONS crystal
   Ti  0.00.00.0
   Ti  0.00.50.25000
O  0.00.00.20800
O   0.00.0   -0.20800
O   0.0  0.50.45800
O 0.00.50.29200
K_POINTS automatic
  2  2  1   1 1 1







On Thu, Nov 5, 2015 at 9:00 AM, Giovanni Cantele <
giovanni.cant...@spin.cnr.it> wrote:

> Dear Safa,
>
> the errors you get is because you input the TiO2 anatase primitive unit
> cell, but include also periodic replicas of some atoms, that means that as
> the scf cycle starts, some atoms overlap and it will never converge!
>
> For example:
> Ti  0.00.00.0
> and
> Ti  3.730000.00.0
> are obtained one from the other through a lattice translation (a,0,0) and
> so they cannot be included both in the ATOMIC_POSITIONS card if the A and C
> parameters specify the crystal primitive cell.
>
> If you want to use the cif file with VESTA, before exporting the xyz
> coordinates you must be sure that only the atoms in the primitive cell are
> shown. However, you can also look through lot of papers published
> on TiO2 anatase and related systems. If you do so, you discover that the
> unit cell contains two TiO units with Ti ions at 0,0,0 and (0, 1/2 , 1/4)
> and O ions at (0,0,u), (0,0,-u), (0,1/2 ,u+1/4 ) and (0,1/2 , 1/2-u) with
> u=0.208.
> This coordinates are in crystal units.
>
>
> Giovanni
>
> --
>
> Giovanni Cantele, PhD
> CNR-SPIN
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> e-mail: giovanni.cant...@spin.cnr.it
> Phone: +39 081 676910
> Skype contact: giocan74
>
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: http://people.na.infn.it/~cantele
>
> > On 05 Nov 2015, at 02:43, Safa Alzaim  wrote:
> >
> > Hello All,
> > I am new at QE, so please excuse the simplicity of my questions. I
> am working with bulk TiO2 anatase. I downloaded a cif, and then used Vesta
> to convert the data to xyz coordinates. However, I get the 31 atom unit
> cell instead of the primitive cell. In any case, I entered A and C values.
> I keep getting errors when I try to run the file. If anybody could help,
> I'd really appreciate it.
> > Thanks!
> > Safa
> >
> >
> > 
> >title = anatase1 ,
> >  calculation = 'scf' ,
> > restart_mode = 'from_scratch' ,
> >   wf_collect = .true. ,
> >   outdir = '/home/osboxes/qe/PWgui-5.2.1/' ,
> >   wfcdir = '/home/osboxes/qe/PWgui-5.2.1/' ,
> >   pseudo_dir = '/home/osboxes/qe/mypseudo/' ,
> >   prefix = 'anatasetry1' ,
> >  /
> >  
> >ibrav = 7,
> >A = 3.73 ,
> >C = 9.37 ,
> >  nat = 31,
> > ntyp = 2,
> >  ecutwfc = 40 ,
> >  ecutrho = 320 ,
> >  /
> >  
> >   conv_thr = 1.0d-8 ,
> >  mixing_mode = 'plain' ,
> >  diagonalization = 'david' ,
> >  /
> > ATOMIC_SPECIES
> >Ti   46.86700  Ti.blyp-sp-hgh.UPF
> > O   15.99400  O.blyp-hgh.UPF
> > ATOMIC_POSITIONS angstrom
> >Ti  0.00.00.0
> >Ti  0.00.09.37000
> >Ti  0.03.730000.0
> >Ti  0.03.730009.37000
> >Ti  3.730000.00.0
> >Ti  3.730000.09.37000
> >Ti  3.730003.730000.0
> >Ti  3.730003.73000

Re: [Pw_forum] SCF_PARALLEL

[stefano de gironcoli]

you can try to figure out what's happening looking to

 - the way the processors are split in the various parallelization 
scheme (npool, nband,ntask, ndiag). this is written at the beginning of 
the output. openmp parallelization can also be enabled. it does not 
always help.
 - the dimensions  of your system (number of bands, number of 
planevawes, fft grid dimensions).
 - the time spent in the different routines, including the parallel 
communication time. this is given at the end of your output and depends 
on the speed and latency of the interconnection between processors.


A concern in the calculation might be the available RAM memory. If the 
code starts swapping it's going to get very slow.


Another concern is the I/O to disk that is generally slow and even 
slower in parallel. Always use local scratch areas, never write on a 
remote disk.

Possibly don't write at all.

stefano

On 06/11/2015 22:18, Mofrad, Amir Mehdi (MU-Student) wrote:


Dear all QE users and developers,


I have done an scf calculation on 1 processor which took me 11h37m. 
When I ran it on 4 processors it took 5h29m. I'm running the same 
calculation on 8 processors and it has been taking 5h17m already. 
Isn't it supposed to take less than 5 hours when I'm running it on 8 
processors instead of 4 processors?


I used the following command for parallelization: " *mpirun -np 8 pw.x 
-inp Siliceous-SOD.in Siliceous_SOD8out &>* *Siliceous_SOD8.screen 


I used to use "*mpirun -np 4 pw.x  output*"**to parallelize 
before, however, it took forever (as if it were being idle).


At this stage I really need to do my calculations in parallel and I 
don't know what the problem is. One thing that I'm sure is that OPENMP 
and MPI are completely and properly installed on my system.



Any help would be thoroughly appreciated.


Amir M. Mofrad

University of Missouri


___
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] SCF_PARALLEL

[Mofrad, Amir Mehdi (MU-Student)]

Dear all QE users and developers,


I have done an scf calculation on 1 processor which took me 11h37m. When I ran 
it on 4 processors it took 5h29m. I'm running the same calculation on 8 
processors and it has been taking 5h17m already. Isn't it supposed to take less 
than 5 hours when I'm running it on 8 processors instead of 4 processors?

I used the following command for parallelization: " mpirun -np 8 pw.x -inp 
Siliceous-SOD.in Siliceous_SOD8out  &> Siliceous_SOD8.screen  output" to parallelize before, 
however, it took forever (as if it were being idle).

At this stage I really need to do my calculations in parallel and I don't know 
what the problem is. One thing that I'm sure is that OPENMP and MPI are 
completely and properly installed on my system.



Any help would be thoroughly appreciated.


Amir M. Mofrad

University of Missouri
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Query during VC-relax calculation

[Paolo Giannozzi]

You did not get any error "that was visible to you". In parallel execution,
the worst errors are those you do not see. There can be many reasons why a
parallel code hangs. First of all, try a newer version of QE

Paolo


On Fri, Nov 6, 2015 at 3:37 PM, nirav msc  wrote:

> Dear QE users and Developers,
>
> I am finding the problem during the vc-relax calculation of my material.
> vc-relax calculation is going to hang after generating total energy for few
> number of iterations and then after no further progress is observed in
> output file of the calculation; while the output of "top" command shows the
> running of all the 4 processors (means no termination of the given job).
>
> I did not get any error during the given job.  I am using 5.0.2 version
> of espresso and I am running my calculation by using below command
>
> mpirun -np 4 pw.x -in FeNi.vcr.in> FeNi.vcr.out
>
> Anyone kindly suggest the solution or suggestions for the same? Your help
> will be highly appreciated.
>
> For your reference input file is given below.
>
> 
> calculation = 'vc-relax'
> restart_mode = 'from_scratch' ,
> prefix='FeNi',
> outdir='/tmp/' ,
> pseudo_dir = '/usr/share/espresso/pseudo/',
> disk_io = 'default' ,
> verbosity = 'default' ,
> nstep=300
> etot_conv_thr=1.0E-5
> forc_conv_thr=1.0D-4
> iprint = 10
> tstress = .true. ,
> tprnfor = .true. ,
> max_seconds=12
> dt=20
>  /
>  
>ibrav=0, nat=2, ntyp= 2,
> ecutwfc= 50, ecutrho=500
> occupations='smearing', smearing='m-v', degauss=0.01,
> nspin =2
> starting_magnetization(1)=0.1, starting_magnetization(2)=0.1
> lda_plus_u=.false.
>  /
>  
> diagonalization='david'
> mixing_mode = 'plain'
> mixing_beta = 0.1
> conv_thr =  1.0d-5
> electron_maxstep=200
>  /
> 
> /
> 
> cell_dynamics='damp-w'
> press=0
> wmass=0.0070
> /
> CELL_PARAMETERS Hexagonal
> 13.000 0. 0.
> 0. 13.000 0.
> 0. 0. 18.382
>
> ATOMIC_SPECIES
> Fe  1  Fe.pbe-nd-rrkjus.UPF
> Ni  1  Ni.pbe-nd-rrkjus.UPF
>
> ATOMIC_POSITIONS alat
> Fe 0.0 0.0 0.0
> Ni 0.5 0.5 0.5
>
> K_POINTS automatic
> 4 4 4 1 1 1
>
>
> Thanks
>
>
>
> Nirav Pandya,
>
> Ph.D. student
>
> India
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Paolo Giannozzi, Dept. Chemistry,
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] Poorman wannier approach

[stefano de gironcoli]

the method is useful if there is a group of narrow bands that you want 
to project on (typically the case when you want to apply U).
so look to your band structure and chose first_band (last_band) somewhat 
below (above) the peak in the density of state that you want to describe 
with the WFs.

Play around with them and see how results depend on the choice.
If the peak is well isolated it should
not be too sensitive to the choice.

However when the localized orbitals have significant hybridization with 
the other states in the crystal the WF construction will be sensitive to 
the choice of the energy window used. On the other hand simple DFT+U 
method is not expected to work well in this case.


best

stefano

On 31/10/2015 06:54, paresh rout wrote:

Dear all,
Does any body know how to choose first_band and last_band limit for 
the poormanwannier  approach in Hubbard U calculation ?   Any help 
would be highly appreciated .



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


___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] HSE Screening Parameter

[Mofrad, Amir Mehdi (MU-Student)]

Hi Phil,


I was following your issue and saw that you said you used 48 processors for 
your scf calculation. Would you please tell me how you did that? In other 
words, did you just give the prompt in your terminal? What is the command you 
use? I am finding running (compiling) in parallel so difficult. I would really 
appreciate it if you would help me out.


Best,


Amir M. Mofrad

University of Missouri



From: pw_forum-boun...@pwscf.org  on behalf of Ref 
Fymz 
Sent: Friday, November 6, 2015 7:41 AM
To: pw_forum@pwscf.org
Subject: Re: [Pw_forum] HSE Screening Parameter

Hey,

Thanks for your reply. The strange thing is, when I use an 8x8x8 k-point grid, 
I do actually get all of the forces / energy contributions printed.

I can give a sample output;

8x8x8 k-points

“
!total energy  = -15.76266360 Ry
 Harris-Foulkes estimate   = -15.76266360 Ry
 est. exchange err (dexx)  =   0. Ry
 - averaged Fock potential =   0.2736 Ry
 + Fock energy =  -0.1368 Ry

 EXX self-consistency reached

 Forces acting on atoms (Ry/au):

 atom1 type  1   force = 0.0.0.
 atom2 type  1   force = 0.0.0.

 Total force = 0.00 Total SCF correction = 0.00


 entering subroutine stress ...

  total   stress  (Ry/bohr**3)   (kbar) P=   -0.02
  -0.0012   0.   0. -0.02  0.00  0.00
   0.  -0.0012   0.  0.00 -0.02  0.00
   0.   0.  -0.0012  0.00  0.00 -0.02


 Writing output data file silicon.save

 init_run :  2.09s CPU  2.94s WALL (   1 calls)
 electrons:   4290.95s CPU   4299.01s WALL (   2 calls)
 forces   :  0.03s CPU  0.04s WALL (   1 calls)
 stress   :509.33s CPU510.68s WALL (   1 calls)

 Called by init_run:
 wfcinit  :  1.81s CPU  2.16s WALL (   1 calls)
 potinit  :  0.03s CPU  0.03s WALL (   1 calls)

 Called by electrons:
 c_bands  :   4288.98s CPU   4295.89s WALL (   9 calls)
 sum_band :  1.34s CPU  1.34s WALL (   9 calls)
 v_of_rho :  0.14s CPU  0.14s WALL (   9 calls)
 mix_rho  :  0.01s CPU  0.01s WALL (   9 calls)

 Called by c_bands:
 init_us_2:  0.09s CPU  0.11s WALL ( 696 calls)
 ccgdiagg :   4287.42s CPU   4294.25s WALL ( 261 calls)
 wfcrot   :  3.18s CPU  3.28s WALL ( 174 calls)

 Called by sum_band:

 Called by *cgdiagg:
 h_psi:   4288.38s CPU   4295.25s WALL (5063 calls)
 cdiaghg  :  0.03s CPU  0.06s WALL ( 174 calls)

 Called by h_psi:
 add_vuspsi   :  0.17s CPU  0.16s WALL (5063 calls)

 General routines
 calbec   :  1.34s CPU  1.42s WALL (   10184 calls)
 fft  :  0.08s CPU  0.09s WALL ( 106 calls)
 fftw :  8.89s CPU  8.93s WALL (   16042 calls)
 fftc :   4199.36s CPU   4216.09s WALL ( 5644288 calls)
 fftcw:  1.72s CPU  1.84s WALL (3220 calls)
 davcio   :  0.00s CPU  0.00s WALL (  29 calls)

 Parallel routines
 fft_scatter  :   2508.18s CPU   2519.17s WALL ( 5663656 calls)

 EXX routines
 exx_grid :  0.21s CPU  0.21s WALL (   1 calls)
 exxinit  : 15.51s CPU 15.72s WALL (   2 calls)
 vexx :   4279.04s CPU   4285.76s WALL (1088 calls)
 exxenergy:688.89s CPU690.23s WALL (   3 calls)

 PWSCF: 1h31m CPU1h32m WALL


   This run was terminated on:   8:23:10   6Nov2015

=--=
   JOB DONE.
=--=
“




24x24x24 k-points;


“

 total cpu time spent up to now is 1197.5 secs

 total energy  = -63.05180650 Ry
 Harris-Foulkes estimate   = -63.05180650 Ry
 estimated scf accuracy<   0.0001 Ry

 iteration #  7 ecut=   160.00 Ry beta=0.70
 CG style diagonalization
 ethr =  3.40E-11,  avg # of iterations =  3.1

 total cpu time spent up to now is 1343.4 secs

 End of self-consistent calculation

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

---
Primary job  terminated normally, but 1 process returned
a non-zero exit code.. Per user-direction, the job has been aborted.
---

Re: [Pw_forum] HSE Screening Parameter

[Ref Fymz]

Hey Paolo

,

The reason I chose such a ridiculously high screening parameter was to see
the difference between my highest occupied and lowest unoccupied states. I
was finding that regardless of whether the screening parameter was 0.0 all
the way to 100, I'm getting the same band gap for silicon (0.61 eV).

Thanks,

Phil

On 5 November 2015 at 09:02, Ref Fymz  wrote:

> Dear pw_forum,
>
>
> I am trying to use the HSE hybrid functional within quantum espresso, I
> have an 8 atom cubic silicon cell, and I have converged my k-point grid,
> q-point grid, and my wavefunction ecut. However, regardless of how much I
> change my screening parameter (from 0.0 bohr^-1 all the way to 100
> bohr^-1), the difference between my lowest unoccupied and highest occupied
> state remains about 0.61 eV, this points towards a problem. Can anybody
> point me in the right direction?
>
> Also, when I do an scf run, I'm not getting the pressures / forces printed
> in the file, despite asking for them, is this due to the density of my
> k-point and q-point grid?
>
> The only other thing I can think it could be from is the ecutvcut /
> x_gamma_extrapolation / exxdiv_treatment. Has anybody else used QE for
> silicon successfully?
>
> My input looks like this;
>
>  
> prefix='silicon',
> pseudo_dir = 'espresso/pseudo/',
> outdir='./tmp'
> tprnfor = .true.
> tstress = .true.
> restart_mode = 'from_scratch'
>
>  /
>  
> ibrav = 1, celldm(1) =10.327, nat= 8, ntyp= 1,
> ecutwfc = 120, input_dft = 'hse'
> nqx1 = 8, nqx2 = 8, nqx3 = 8
> nbnd = 32
> screening_parameter = 100
> occupations = 'fixed'
>  /
>  
> diagonalization='cg'
> conv_thr = 1.0e-9
>  /
> ATOMIC_SPECIES
>  Si 28.086 Si.pbe-mt_fhi.UPF
>
> ATOMIC_POSITIONS alat
>  Si 0.0   0.0  0.0
>  Si 0.5   0.5  0.0
>  Si 0.5   0.0  0.5
>  Si 0.0   0.5  0.5
>  Si 0.25 0.25 0.25
>  Si 0.75 0.75 0.25
>  Si 0.75 0.25 0.75
>  Si 0.25 0.75 0.75
>
> K_POINTS automatic
> 24 24 24 0 0 0
>
>
>
> Thanks,
>
>
> Phil
>
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Query during VC-relax calculation

[nirav msc]

Dear QE users and Developers,
I am finding the problem during the vc-relax calculation of my material. 
vc-relax calculation is going to hang after generating total energy for few 
number of iterations and then after no further progress is observed in output 
file of the calculation; while the output of "top" command shows the running of 
all the 4 processors (means no termination of the given job). 

I did not get any error during the given job.  I am using 5.0.2 version of 
espresso and I am running my calculation by using below command
mpirun -np 4 pw.x -in FeNi.vcr.in> FeNi.vcr.out
Anyone kindly suggest the solution or suggestions for the same? Your help will 
be highly appreciated.

For your reference input file is given below.


    calculation = 'vc-relax'
    restart_mode = 'from_scratch' ,    prefix='FeNi',
    outdir='/tmp/' ,
    pseudo_dir = '/usr/share/espresso/pseudo/',
    disk_io = 'default' ,
    verbosity = 'default' ,
    nstep=300
    etot_conv_thr=1.0E-5
    forc_conv_thr=1.0D-4
    iprint = 10
    tstress = .true. ,
    tprnfor = .true. ,
    max_seconds=12
    dt=20
 /
 
   ibrav=0, nat=2, ntyp= 2,
    ecutwfc= 50, ecutrho=500
    occupations='smearing', smearing='m-v', degauss=0.01,
    nspin =2
    starting_magnetization(1)=0.1, starting_magnetization(2)=0.1
    lda_plus_u=.false.
 /
 
    diagonalization='david'
    mixing_mode = 'plain'
    mixing_beta = 0.1
    conv_thr =  1.0d-5
    electron_maxstep=200
 /

/

cell_dynamics='damp-w'
press=0
wmass=0.0070
/
CELL_PARAMETERS Hexagonal
13.000 0. 0.
0. 13.000 0.
0. 0. 18.382
ATOMIC_SPECIES
Fe  1  Fe.pbe-nd-rrkjus.UPF
Ni  1  Ni.pbe-nd-rrkjus.UPF 
ATOMIC_POSITIONS alat
Fe 0.0 0.0 0.0  
Ni 0.5 0.5 0.5
K_POINTS automatic
4 4 4 1 1 1 

Thanks 

 
Nirav Pandya, 

Ph.D. student
India
   
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] HSE Screening Parameter

[Ref Fymz]

Yes I did, it just prints out the corresponding kpoint points and
occupation numbers. No added data about forces / stresses / individual
energy contributions are contained. As I said, when I use an 8x8x8 grid
this works fine, but with a 24x24x24 it doesn't.

On 5 November 2015 at 09:02, Ref Fymz  wrote:

> Dear pw_forum,
>
>
> I am trying to use the HSE hybrid functional within quantum espresso, I
> have an 8 atom cubic silicon cell, and I have converged my k-point grid,
> q-point grid, and my wavefunction ecut. However, regardless of how much I
> change my screening parameter (from 0.0 bohr^-1 all the way to 100
> bohr^-1), the difference between my lowest unoccupied and highest occupied
> state remains about 0.61 eV, this points towards a problem. Can anybody
> point me in the right direction?
>
> Also, when I do an scf run, I'm not getting the pressures / forces printed
> in the file, despite asking for them, is this due to the density of my
> k-point and q-point grid?
>
> The only other thing I can think it could be from is the ecutvcut /
> x_gamma_extrapolation / exxdiv_treatment. Has anybody else used QE for
> silicon successfully?
>
> My input looks like this;
>
>  
> prefix='silicon',
> pseudo_dir = 'espresso/pseudo/',
> outdir='./tmp'
> tprnfor = .true.
> tstress = .true.
> restart_mode = 'from_scratch'
>
>  /
>  
> ibrav = 1, celldm(1) =10.327, nat= 8, ntyp= 1,
> ecutwfc = 120, input_dft = 'hse'
> nqx1 = 8, nqx2 = 8, nqx3 = 8
> nbnd = 32
> screening_parameter = 100
> occupations = 'fixed'
>  /
>  
> diagonalization='cg'
> conv_thr = 1.0e-9
>  /
> ATOMIC_SPECIES
>  Si 28.086 Si.pbe-mt_fhi.UPF
>
> ATOMIC_POSITIONS alat
>  Si 0.0   0.0  0.0
>  Si 0.5   0.5  0.0
>  Si 0.5   0.0  0.5
>  Si 0.0   0.5  0.5
>  Si 0.25 0.25 0.25
>  Si 0.75 0.75 0.25
>  Si 0.75 0.25 0.75
>  Si 0.25 0.75 0.75
>
> K_POINTS automatic
> 24 24 24 0 0 0
>
>
>
> Thanks,
>
>
> Phil
>
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Cell geometry optimization issue

[Paolo Giannozzi]

Add a small smearing, increase the threshold to 1.0d-8 or even 1.0d-6

Paolo

On Fri, Nov 6, 2015 at 2:59 PM, Arijan Aleksić 
wrote:

> Dear all,
>
> I am working on geometry optimization for WTe2 (Tungsten(IV) telluride).
> When running calculations, they failed to converge within limits in 100
> iterations.
>
> First I have increased cell parameters for 10-15% to check if there will
> be any difference (also had big pressure). Next I went with reducing
> mixing_beta in steps of 0.1 to check for any changes which yielded no good
> results. And finally I used calculation = 'vc-relax' which gave even worse
> results and could not optimize the cell.
>
> I will accept any advice on what should be my next action in order to
> succeed in getting optimization complete.
>
> Here is the text from input file I used (version of Quantum Espresso is
> 5.2.1):
>
>  
> calculation  = 'vc-relax',
> restart_mode = 'from_scratch',
> prefix   = 'wte2',
> tprnfor  = .true.,
> pseudo_dir   = '/home/aaleksic/Pseudo/',
> outdir   = '/home/aaleksic/wte2/tmp/',
>  /
>
>  
> ibrav = 8,
> celldm(1) = 13,
> celldm(2) = 0.53846,
> celldm(3) = 2.15385,
> nat   = 24,
> ntyp  = 2,
> nbnd  = 74,
> ecutwfc   = 100.0,
>  /
>
>  
> mixing_beta = 0.1,
> conv_thr= 1.0d-12,
>  /
>
>  
>  /
>
>  
>  /
>
> ATOMIC_SPECIES
>  W   74.0   W.pbe-mt_fhi.UPF
>  Te  52.0   Te.pbe-mt_fhi.UPF
>
> ATOMIC_POSITIONS (crystal)
> W   0.9005000  0.50  0.000
> Te  0.2941000  0.50  0.0965000
> Te  0.8002000  0.00  0.140
> W   0.5414000  0.00  0.9851000
> Te  0.3559000  0.00  0.3449000
> Te  0.8517000  0.50  0.3893000
> W   0.5995000  0.50  0.500
> Te  0.2059000  0.50  0.5965000
> Te  0.6998000  0.00  0.640
> W   0.9586000  0.00  0.4851000
> Te  0.1441000  0.00  0.8449000
> Te  0.6483000  0.50  0.8893000
> W   0.4005000  0.50  0.500
> Te  0.7941000  0.50  0.5965000
> Te  0.3002000  0.00  0.640
> W   0.0414000  0.00  0.4851000
> Te  0.8559000  0.00  0.8449000
> Te  0.3517000  0.50  0.8893000
> W   0.0995000  0.50  0.000
> Te  0.7059000  0.50  0.0965000
> Te  0.1998000  0.00  0.140
> W   0.4586000  0.00  0.9851000
> Te  0.6441000  0.00  0.3449000
> Te  0.1483000  0.50  0.3893000
>
>
>
> K_POINTS (automatic)
> 4 4 4 0 0 0
>
> Thank you.
>
> Best regards,
> Arijan Aleksic,
> University J.J.Strossmayer, Croatia.
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Paolo Giannozzi, Dept. Chemistry,
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] Cell geometry optimization issue

[Giovanni Cantele]

As explained here : http://www.quantum-espresso.org/faq/self-consistency/#6.2
before changing any calculation parameter such as mixing_beta it is advisable to
check if there is a problem with band input data, that means unit cell and/or 
atomic positions.

Just by visualising your input using XcrysDen you can easily find out that, for 
example,
atom 4
W   0.5414000  0.00  0.9851000
and atom 22
W   0.4586000  0.00  0.9851000

are just 0.5 A from each other : d ~ (0.54-0.46)*13*0.5291, a distance maybe 
too small to avoid self-consistency issues.
Maybe a similar, even though less critical issue is with atoms 7 and 13 (only 
1.36 A).

So, before going on, I would check if your input structure is exactly the one 
you want to study, and if the input coordinates
are right in the right units.

Giovanni

> On 06 Nov 2015, at 14:59, Arijan Aleksić  wrote:
> 
> Dear all,
> 
> I am working on geometry optimization for WTe2 (Tungsten(IV) telluride).
> When running calculations, they failed to converge within limits in 100
> iterations.
> 
> First I have increased cell parameters for 10-15% to check if there will
> be any difference (also had big pressure). Next I went with reducing
> mixing_beta in steps of 0.1 to check for any changes which yielded no good
> results. And finally I used calculation = 'vc-relax' which gave even worse
> results and could not optimize the cell.
> 
> I will accept any advice on what should be my next action in order to
> succeed in getting optimization complete.
> 
> Here is the text from input file I used (version of Quantum Espresso is
> 5.2.1):
> 
> 
>calculation  = 'vc-relax',
>restart_mode = 'from_scratch',
>prefix   = 'wte2',
>tprnfor  = .true.,
>pseudo_dir   = '/home/aaleksic/Pseudo/',
>outdir   = '/home/aaleksic/wte2/tmp/',
> /
> 
> 
>ibrav = 8,
>celldm(1) = 13,
>celldm(2) = 0.53846,
>celldm(3) = 2.15385,
>nat   = 24,
>ntyp  = 2,
>nbnd  = 74,
>ecutwfc   = 100.0,
> /
> 
> 
>mixing_beta = 0.1,
>conv_thr= 1.0d-12,
> /
> 
> 
> /
> 
> 
> /
> 
> ATOMIC_SPECIES
> W   74.0   W.pbe-mt_fhi.UPF
> Te  52.0   Te.pbe-mt_fhi.UPF
> 
> ATOMIC_POSITIONS (crystal)
> W   0.9005000  0.50  0.000
> Te  0.2941000  0.50  0.0965000
> Te  0.8002000  0.00  0.140
> W   0.5414000  0.00  0.9851000
> Te  0.3559000  0.00  0.3449000
> Te  0.8517000  0.50  0.3893000
> W   0.5995000  0.50  0.500
> Te  0.2059000  0.50  0.5965000
> Te  0.6998000  0.00  0.640
> W   0.9586000  0.00  0.4851000
> Te  0.1441000  0.00  0.8449000
> Te  0.6483000  0.50  0.8893000
> W   0.4005000  0.50  0.500
> Te  0.7941000  0.50  0.5965000
> Te  0.3002000  0.00  0.640
> W   0.0414000  0.00  0.4851000
> Te  0.8559000  0.00  0.8449000
> Te  0.3517000  0.50  0.8893000
> W   0.0995000  0.50  0.000
> Te  0.7059000  0.50  0.0965000
> Te  0.1998000  0.00  0.140
> W   0.4586000  0.00  0.9851000
> Te  0.6441000  0.00  0.3449000
> Te  0.1483000  0.50  0.3893000
> 
> 
> 
> K_POINTS (automatic)
> 4 4 4 0 0 0
> 
> Thank you.
> 
> Best regards,
> Arijan Aleksic,
> University J.J.Strossmayer, Croatia.
> 
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
> 

-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cant...@spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele



___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] HSE Screening Parameter

[Paolo Giannozzi]

>screening_parameter = 100

100? "one hundred"? funny, the default is 0.106

Paolo
-- 
Paolo Giannozzi, Dept. Chemistry,
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] HSE Screening Parameter

[Ilya Ryabinkin]

Have you tried as recommended by your output file to activate option
'verbosity = high'?

I.
On Nov 6, 2015 8:41 AM, "Ref Fymz"  wrote:

> Hey,
>
> Thanks for your reply. The strange thing is, when I use an 8x8x8 k-point
> grid, I do actually get all of the forces / energy contributions printed.
>
> I can give a sample output;
>
> 8x8x8 k-points
>
> “
> !total energy  = -15.76266360 Ry
>  Harris-Foulkes estimate   = -15.76266360 Ry
>  est. exchange err (dexx)  =   0. Ry
>  - averaged Fock potential =   0.2736 Ry
>  + Fock energy =  -0.1368 Ry
>
>  EXX self-consistency reached
>
>  Forces acting on atoms (Ry/au):
>
>  atom1 type  1   force = 0.0.0.
>  atom2 type  1   force = 0.0.0.
>
>  Total force = 0.00 Total SCF correction = 0.00
>
>
>  entering subroutine stress ...
>
>   total   stress  (Ry/bohr**3)   (kbar) P=
>  -0.02
>   -0.0012   0.   0. -0.02  0.00  0.00
>0.  -0.0012   0.  0.00 -0.02  0.00
>0.   0.  -0.0012  0.00  0.00 -0.02
>
>
>  Writing output data file silicon.save
>
>  init_run :  2.09s CPU  2.94s WALL (   1 calls)
>  electrons:   4290.95s CPU   4299.01s WALL (   2 calls)
>  forces   :  0.03s CPU  0.04s WALL (   1 calls)
>  stress   :509.33s CPU510.68s WALL (   1 calls)
>
>  Called by init_run:
>  wfcinit  :  1.81s CPU  2.16s WALL (   1 calls)
>  potinit  :  0.03s CPU  0.03s WALL (   1 calls)
>
>  Called by electrons:
>  c_bands  :   4288.98s CPU   4295.89s WALL (   9 calls)
>  sum_band :  1.34s CPU  1.34s WALL (   9 calls)
>  v_of_rho :  0.14s CPU  0.14s WALL (   9 calls)
>  mix_rho  :  0.01s CPU  0.01s WALL (   9 calls)
>
>  Called by c_bands:
>  init_us_2:  0.09s CPU  0.11s WALL ( 696 calls)
>  ccgdiagg :   4287.42s CPU   4294.25s WALL ( 261 calls)
>  wfcrot   :  3.18s CPU  3.28s WALL ( 174 calls)
>
>  Called by sum_band:
>
>  Called by *cgdiagg:
>  h_psi:   4288.38s CPU   4295.25s WALL (5063 calls)
>  cdiaghg  :  0.03s CPU  0.06s WALL ( 174 calls)
>
>  Called by h_psi:
>  add_vuspsi   :  0.17s CPU  0.16s WALL (5063 calls)
>
>  General routines
>  calbec   :  1.34s CPU  1.42s WALL (   10184 calls)
>  fft  :  0.08s CPU  0.09s WALL ( 106 calls)
>  fftw :  8.89s CPU  8.93s WALL (   16042 calls)
>  fftc :   4199.36s CPU   4216.09s WALL ( 5644288 calls)
>  fftcw:  1.72s CPU  1.84s WALL (3220 calls)
>  davcio   :  0.00s CPU  0.00s WALL (  29 calls)
>
>  Parallel routines
>  fft_scatter  :   2508.18s CPU   2519.17s WALL ( 5663656 calls)
>
>  EXX routines
>  exx_grid :  0.21s CPU  0.21s WALL (   1 calls)
>  exxinit  : 15.51s CPU 15.72s WALL (   2 calls)
>  vexx :   4279.04s CPU   4285.76s WALL (1088 calls)
>  exxenergy:688.89s CPU690.23s WALL (   3 calls)
>
>  PWSCF: 1h31m CPU1h32m WALL
>
>
>This run was terminated on:   8:23:10   6Nov2015
>
> =---
> ---=
>JOB DONE.
> =---
> ---=
> “
>
>
>
>
> 24x24x24 k-points;
>
>
> “
>
>  total cpu time spent up to now is 1197.5 secs
>
>  total energy  = -63.05180650 Ry
>  Harris-Foulkes estimate   = -63.05180650 Ry
>  estimated scf accuracy<   0.0001 Ry
>
>  iteration #  7 ecut=   160.00 Ry beta=0.70
>  CG style diagonalization
>  ethr =  3.40E-11,  avg # of iterations =  3.1
>
>  total cpu time spent up to now is 1343.4 secs
>
>  End of self-consistent calculation
>
>  Number of k-points >= 100: set verbosity='high' to print the bands.
>
> ---
> Primary job  terminated normally, but 1 process returned
> a non-zero exit code.. Per user-direction, the job has been aborted.
> ---
> --
> mpirun detected that one or more processes exited with non-zero status,
> thus causing
> the job to be terminated. The first process to do so was:
>
>   Process name: [[52590,1],6]
>   Exit code:127
> 

[Pw_forum] Cell geometry optimization issue

[Arijan Aleksić]

Dear all,

I am working on geometry optimization for WTe2 (Tungsten(IV) telluride).
When running calculations, they failed to converge within limits in 100
iterations.

First I have increased cell parameters for 10-15% to check if there will
be any difference (also had big pressure). Next I went with reducing
mixing_beta in steps of 0.1 to check for any changes which yielded no good
results. And finally I used calculation = 'vc-relax' which gave even worse
results and could not optimize the cell.

I will accept any advice on what should be my next action in order to
succeed in getting optimization complete.

Here is the text from input file I used (version of Quantum Espresso is
5.2.1):

 
calculation  = 'vc-relax',
restart_mode = 'from_scratch',
prefix   = 'wte2',
tprnfor  = .true.,
pseudo_dir   = '/home/aaleksic/Pseudo/',
outdir   = '/home/aaleksic/wte2/tmp/',
 /

 
ibrav = 8,
celldm(1) = 13,
celldm(2) = 0.53846,
celldm(3) = 2.15385,
nat   = 24,
ntyp  = 2,
nbnd  = 74,
ecutwfc   = 100.0,
 /

 
mixing_beta = 0.1,
conv_thr= 1.0d-12,
 /

 
 /

 
 /

ATOMIC_SPECIES
 W   74.0   W.pbe-mt_fhi.UPF
 Te  52.0   Te.pbe-mt_fhi.UPF

ATOMIC_POSITIONS (crystal)
W   0.9005000  0.50  0.000
Te  0.2941000  0.50  0.0965000
Te  0.8002000  0.00  0.140
W   0.5414000  0.00  0.9851000
Te  0.3559000  0.00  0.3449000
Te  0.8517000  0.50  0.3893000
W   0.5995000  0.50  0.500
Te  0.2059000  0.50  0.5965000
Te  0.6998000  0.00  0.640
W   0.9586000  0.00  0.4851000
Te  0.1441000  0.00  0.8449000
Te  0.6483000  0.50  0.8893000
W   0.4005000  0.50  0.500
Te  0.7941000  0.50  0.5965000
Te  0.3002000  0.00  0.640
W   0.0414000  0.00  0.4851000
Te  0.8559000  0.00  0.8449000
Te  0.3517000  0.50  0.8893000
W   0.0995000  0.50  0.000
Te  0.7059000  0.50  0.0965000
Te  0.1998000  0.00  0.140
W   0.4586000  0.00  0.9851000
Te  0.6441000  0.00  0.3449000
Te  0.1483000  0.50  0.3893000



K_POINTS (automatic)
4 4 4 0 0 0

Thank you.

Best regards,
Arijan Aleksic,
University J.J.Strossmayer, Croatia.

___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] HSE Screening Parameter

[Ref Fymz]

Hey,

Thanks for your reply. The strange thing is, when I use an 8x8x8 k-point
grid, I do actually get all of the forces / energy contributions printed.

I can give a sample output;

8x8x8 k-points

“
!total energy  = -15.76266360 Ry
 Harris-Foulkes estimate   = -15.76266360 Ry
 est. exchange err (dexx)  =   0. Ry
 - averaged Fock potential =   0.2736 Ry
 + Fock energy =  -0.1368 Ry

 EXX self-consistency reached

 Forces acting on atoms (Ry/au):

 atom1 type  1   force = 0.0.0.
 atom2 type  1   force = 0.0.0.

 Total force = 0.00 Total SCF correction = 0.00


 entering subroutine stress ...

  total   stress  (Ry/bohr**3)   (kbar) P=
 -0.02
  -0.0012   0.   0. -0.02  0.00  0.00
   0.  -0.0012   0.  0.00 -0.02  0.00
   0.   0.  -0.0012  0.00  0.00 -0.02


 Writing output data file silicon.save

 init_run :  2.09s CPU  2.94s WALL (   1 calls)
 electrons:   4290.95s CPU   4299.01s WALL (   2 calls)
 forces   :  0.03s CPU  0.04s WALL (   1 calls)
 stress   :509.33s CPU510.68s WALL (   1 calls)

 Called by init_run:
 wfcinit  :  1.81s CPU  2.16s WALL (   1 calls)
 potinit  :  0.03s CPU  0.03s WALL (   1 calls)

 Called by electrons:
 c_bands  :   4288.98s CPU   4295.89s WALL (   9 calls)
 sum_band :  1.34s CPU  1.34s WALL (   9 calls)
 v_of_rho :  0.14s CPU  0.14s WALL (   9 calls)
 mix_rho  :  0.01s CPU  0.01s WALL (   9 calls)

 Called by c_bands:
 init_us_2:  0.09s CPU  0.11s WALL ( 696 calls)
 ccgdiagg :   4287.42s CPU   4294.25s WALL ( 261 calls)
 wfcrot   :  3.18s CPU  3.28s WALL ( 174 calls)

 Called by sum_band:

 Called by *cgdiagg:
 h_psi:   4288.38s CPU   4295.25s WALL (5063 calls)
 cdiaghg  :  0.03s CPU  0.06s WALL ( 174 calls)

 Called by h_psi:
 add_vuspsi   :  0.17s CPU  0.16s WALL (5063 calls)

 General routines
 calbec   :  1.34s CPU  1.42s WALL (   10184 calls)
 fft  :  0.08s CPU  0.09s WALL ( 106 calls)
 fftw :  8.89s CPU  8.93s WALL (   16042 calls)
 fftc :   4199.36s CPU   4216.09s WALL ( 5644288 calls)
 fftcw:  1.72s CPU  1.84s WALL (3220 calls)
 davcio   :  0.00s CPU  0.00s WALL (  29 calls)

 Parallel routines
 fft_scatter  :   2508.18s CPU   2519.17s WALL ( 5663656 calls)

 EXX routines
 exx_grid :  0.21s CPU  0.21s WALL (   1 calls)
 exxinit  : 15.51s CPU 15.72s WALL (   2 calls)
 vexx :   4279.04s CPU   4285.76s WALL (1088 calls)
 exxenergy:688.89s CPU690.23s WALL (   3 calls)

 PWSCF: 1h31m CPU1h32m WALL


   This run was terminated on:   8:23:10   6Nov2015

=---
---=
   JOB DONE.
=---
---=
“




24x24x24 k-points;


“

 total cpu time spent up to now is 1197.5 secs

 total energy  = -63.05180650 Ry
 Harris-Foulkes estimate   = -63.05180650 Ry
 estimated scf accuracy<   0.0001 Ry

 iteration #  7 ecut=   160.00 Ry beta=0.70
 CG style diagonalization
 ethr =  3.40E-11,  avg # of iterations =  3.1

 total cpu time spent up to now is 1343.4 secs

 End of self-consistent calculation

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

---
Primary job  terminated normally, but 1 process returned
a non-zero exit code.. Per user-direction, the job has been aborted.
---
--
mpirun detected that one or more processes exited with non-zero status,
thus causing
the job to be terminated. The first process to do so was:

  Process name: [[52590,1],6]
  Exit code:127
--

“

So the k-point density seems to mess me up. Is it due to the number of
processors I'm using? I'm using 48.


Thanks,

Phil

On 6 November 2015 at 12:17, Ref Fymz  wrote:

> Dear pw_forum,
>
>
> I am trying to use the HSE hybrid functional within quantum espresso, I
> have an 8 atom cubic silicon cell, and I have converged my k-point grid,
> 

Re: [Pw_forum] HSE Screening Parameter

[Ilya Ryabinkin]

AFAIK, forces are not implemented for hybrids, like HSE. This probably
should be explicitly written in your out file (which is a good idea to
attach, by the way)

--
Ilya

On Fri, Nov 6, 2015 at 7:17 AM, Ref Fymz  wrote:
> Dear pw_forum,
>
>
> I am trying to use the HSE hybrid functional within quantum espresso, I have
> an 8 atom cubic silicon cell, and I have converged my k-point grid, q-point
> grid, and my wavefunction ecut. However, regardless of how much I change my
> screening parameter (from 0.0 bohr^-1 all the way to 100 bohr^-1), the
> difference between my lowest unoccupied and highest occupied state remains
> about 0.61 eV, this points towards a problem. Can anybody point me in the
> right direction?
>
> Also, when I do an scf run, I'm not getting the pressures / forces printed
> in the file, despite asking for them, is this due to the density of my
> k-point and q-point grid?
>
> The only other thing I can think it could be from is the ecutvcut /
> x_gamma_extrapolation / exxdiv_treatment. Has anybody else used QE for
> silicon successfully?
>
> My input looks like this;
>
>  
> prefix='silicon',
> pseudo_dir = 'espresso/pseudo/',
> outdir='./tmp'
> tprnfor = .true.
> tstress = .true.
> restart_mode = 'from_scratch'
>
>  /
>  
> ibrav = 1, celldm(1) =10.327, nat= 8, ntyp= 1,
> ecutwfc = 120, input_dft = 'hse'
> nqx1 = 8, nqx2 = 8, nqx3 = 8
> nbnd = 32
> screening_parameter = 100
> occupations = 'fixed'
>  /
>  
> diagonalization='cg'
> conv_thr = 1.0e-9
>  /
> ATOMIC_SPECIES
>  Si 28.086 Si.pbe-mt_fhi.UPF
>
> ATOMIC_POSITIONS alat
>  Si 0.0   0.0  0.0
>  Si 0.5   0.5  0.0
>  Si 0.5   0.0  0.5
>  Si 0.0   0.5  0.5
>  Si 0.25 0.25 0.25
>  Si 0.75 0.75 0.25
>  Si 0.75 0.25 0.75
>  Si 0.25 0.75 0.75
>
> K_POINTS automatic
> 24 24 24 0 0 0
>
>
>
> I would also like to add that when I add a F-D smearing temperature, my
> output still only gives me the total energy (it seems to abort before
> printing the breakdown of TS / XC / hartree / one electron / etc). Is this
> also because of my dense kpoint grid? My output has this line a the end.
>
> "
>  Primary job  terminated normally, but 1 process returned
> a non-zero exit code.. Per user-direction, the job has been aborted.
> ---
> --
> mpirun detected that one or more processes exited with non-zero status, thus
> causing
> the job to be terminated. The first process to do so was:
>
>   Process name: [[44615,1],12]
>   Exit code:127
> "
>
> Thanks again, hope you can shed some light on this for me,
>
>
>
> Thanks,
>
>
> Phil
>
>
> ___
> 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] HSE Screening Parameter

[Ref Fymz]

Dear pw_forum,


I am trying to use the HSE hybrid functional within quantum espresso, I
have an 8 atom cubic silicon cell, and I have converged my k-point grid,
q-point grid, and my wavefunction ecut. However, regardless of how much I
change my screening parameter (from 0.0 bohr^-1 all the way to 100
bohr^-1), the difference between my lowest unoccupied and highest occupied
state remains about 0.61 eV, this points towards a problem. Can anybody
point me in the right direction?

Also, when I do an scf run, I'm not getting the pressures / forces printed
in the file, despite asking for them, is this due to the density of my
k-point and q-point grid?

The only other thing I can think it could be from is the ecutvcut /
x_gamma_extrapolation / exxdiv_treatment. Has anybody else used QE for
silicon successfully?

My input looks like this;

 
prefix='silicon',
pseudo_dir = 'espresso/pseudo/',
outdir='./tmp'
tprnfor = .true.
tstress = .true.
restart_mode = 'from_scratch'

 /
 
ibrav = 1, celldm(1) =10.327, nat= 8, ntyp= 1,
ecutwfc = 120, input_dft = 'hse'
nqx1 = 8, nqx2 = 8, nqx3 = 8
nbnd = 32
screening_parameter = 100
occupations = 'fixed'
 /
 
diagonalization='cg'
conv_thr = 1.0e-9
 /
ATOMIC_SPECIES
 Si 28.086 Si.pbe-mt_fhi.UPF

ATOMIC_POSITIONS alat
 Si 0.0   0.0  0.0
 Si 0.5   0.5  0.0
 Si 0.5   0.0  0.5
 Si 0.0   0.5  0.5
 Si 0.25 0.25 0.25
 Si 0.75 0.75 0.25
 Si 0.75 0.25 0.75
 Si 0.25 0.75 0.75

K_POINTS automatic
24 24 24 0 0 0



I would also like to add that when I add a F-D smearing temperature, my
output still only gives me the total energy (it seems to abort before
printing the breakdown of TS / XC / hartree / one electron / etc). Is this
also because of my dense kpoint grid? My output has this line a the end.

"
 Primary job  terminated normally, but 1 process returned
a non-zero exit code.. Per user-direction, the job has been aborted.
---
--
mpirun detected that one or more processes exited with non-zero status,
thus causing
the job to be terminated. The first process to do so was:

  Process name: [[44615,1],12]
  Exit code:127
"

Thanks again, hope you can shed some light on this for me,



Thanks,


Phil
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] LDOS using pp.x

[taoufik espresso]

Dear all,

i want to get LDOS at Fermi level using pp.x, i set iflag to 3 and the
format is suitable for gnuplot (2D).
the file *.LDOS which i get is like this

  0.E+00  0.E+00  0.15776762E-01
  0.E+00  0.58578947E+00  0.17303207E+01
  0.E+00  0.11715789E+01  0.58026963E+00
  0.E+00  0.17573684E+01  0.11058713E+00
  0.E+00  0.23431579E+01  0.45874359E-01


is it organazed as following?
Volume (Bohr3) energy (Ry) LDOS

best regards
taoufik
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Wannier90-2.0.1 + Nag

[Samuel Poncé]

Dear all,

I've noticed that there is now a new version of the wannier90 code:
wannier90-2.0.1

In order to compile it with NAG I had to make the following changes:

Error: ../postw90/comms.F90: Argument ZX (no. 2) in reference to MY_ICOPY
from COMMS_SCATTERV_INT is not an array
Error: ../postw90/comms.F90: Argument ZY (no. 4) in reference to MY_ICOPY
from COMMS_SCATTERV_INT is not an array

Which can be solve by modifying

  subroutine
comms_scatterv_int(array,localcount,rootglobalarray,counts,displs)

implicit none

integer, dimension(:), intent(inout)  :: array
integer, intent(in)   :: localcount
integer, dimension(:),  intent(inout) :: rootglobalarray
integer, dimension(num_nodes), intent(in) :: counts
integer, dimension(num_nodes), intent(in) :: displs

Error: ../postw90/geninterp.F90, line 189: No specific match for reference
to generic COMMS_SCATTERV

which can be corrected with (one has to check that this is the intendend
behavior though):

call
comms_scatterv(localkpointidx(:),counts(my_node_id),kpointidx(:),counts,
displs)

Hope it helps,

Best,

Samuel


-- 


Dr. Samuel Poncé
Department of Materials
University of Oxford
Parks Road
Oxford OX1 3PH, UK

Phone: +44 1865 612789
email: samuel.po...@materials.ox.ac.uk  
web: http://giustino.materials.ox.ac.uk/index.php/Site/SamuelPonc%e9

___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum