Re: [QE-users] Lowdin charge not equal to the total number of electrons

[Stefano de Gironcoli]

0.0244 * 166 = 4.0504 ... i guess this is what it is.

stefano


On 15/08/2018 22:56, Fernando Soto wrote:


I want to calculate the Lowdin charges in my system (see input info. 
below) using espresso-5.4.0. The total number of electrons in my 
system is 166 |e| but according to the Lowdin charges the number of 
electrons in my system is close to 162 |e|. That is, I am missing 
approximately 4 electrons. So, why is the sum of partial Lowdin 
charges not equal to the total charge?


I am aware that the missing charge may be delocalized (see link 
below). But since my spilling parameter is 0.0244 I was expecting the 
Lowdin charge to be close to 166 |e|, not missing 4 |e|.

https://www.quantum-espresso.org/resources/faq/self-consistency#6.6

Any help with this issue is much appreciated.
Thanks,
Fernando A. Soto
Postdoctoral Research Associate
Texas A University

Pseudopotentials:
Li.pbe-s-kjpaw_psl.0.2.1.UPF
F.pbe-n-kjpaw_psl.0.1.UPF
N.pbe-n-kjpaw_psl.0.1.UPF
O.pbe-n-kjpaw_psl.0.1.UPF
S.pbe-n-kjpaw_psl.0.1.UPF


 calculation = 'scf',
 disk_io='low'
 pseudo_dir = 'xxx',
 outdir = 'xxx',
 tefield = .true.,
 dipfield = .true.,
/

 ibrav=0,
 nat=46, ntyp=5,
 ecutwfc = 80,
 ecutrho = 800,
 occupations = 'smearing',
 smearing = 'gaussian',
 degauss = 0.014,
 nosym = .true.,
 edir = 3,
 eamp = 0.001,
 emaxpos = 0.90,
 eopreg = 0.05,
/

  conv_thr    = 7.35E-05,
  mixing_beta = 0.3D0,
/

/
ATOMIC_SPECIES
  Li 6.941d0  Li.pbe-s-kjpaw_psl.0.2.1.UPF
  F  18.998d0 F.pbe-n-kjpaw_psl.0.1.UPF
  O  8.0d0    O.pbe-n-kjpaw_psl.0.1.UPF
  S  30.973d0 S.pbe-n-kjpaw_psl.0.1.UPF
  N  14.0067d0 N.pbe-n-kjpaw_psl.0.1.UPF

CELL_PARAMETERS angstrom
10.5276002884         0.00         0.00
0.00        10.5276002884         0.00
0.00         0.00        32.0183982849

ATOMIC_POSITIONS angstrom
Li       5.265484338   4.719733776  22.007205940    0  0   0
Li       5.264957870   8.188788801  21.994077740    0  0   0
Li       1.772531993   1.202041387  21.983833210    0  0   0
Li       8.757805267   1.201620260  21.981911400    0  0   0
Li       8.741592708   4.694046373  21.975506660    0  0   0
Li       1.788955076   4.694362316  21.974546710    0  0   0
Li       8.755489187   8.227424854  21.972945530    0  0   0
Li       1.775479802   8.227319435  21.972306200    0  0   0
Li       5.264432031   1.212674270  21.968143880    0  0   0
Li       7.015908623   6.457525041  20.272768900    0  0   0
Li       3.515060366   6.457103365  20.272129570    0  0   0
Li       6.998117289   2.968783337  20.245873180    0  0   0
Li       3.532009917   2.969098966  20.245233850    0  0   0
Li       3.525588145   9.962899725  20.240750910    0  0   0
Li       7.003696337   9.962689515  20.240750910    0  0   0
Li       0.002000244   2.927304423  20.236267980    0  0   0
Li       0.000842208   6.459209234  20.234666790    0  0   0
Li       0.002631900  10.005746890  20.228263960    0  0   0
Li       8.560136239   4.727283938  18.193254470
Li       2.409090639   5.247078089  18.135019876
Li       9.338356878   1.232441496  18.315151690
Li       9.301720965   8.404424023  18.064318334
Li       1.900450217   1.462959364  18.278036192
Li       1.569486464   8.247262181  18.418232045
Li       5.126232747   8.513706494  18.113903613
Li       5.540135528   1.547095495  18.020268176
Li       5.422547465   4.705484378  18.608713439
Li       0.132063306  10.636744925  16.055070194
Li       0.136769188   3.411757549  16.928096549
Li       6.773427219   6.433991188  16.656220542
Li       3.496746817   6.764292996  15.782209259
Li      10.548369731   6.741043353  16.078376653
Li       3.368232699   9.954133073  16.503248574
Li       7.273469732   9.978166702  15.942689502
Li       7.936998222   2.460042680  16.467257451
Li       3.168125695   2.695451737  16.284299947
Li       5.492631088   3.473792016  15.756491939
F        7.067605427   2.777657263  11.877296164
F        4.032991602   6.088199959  14.258992850
O        3.936147062   3.181492237  14.493789613
O        6.634146778   3.412806352  14.312769529
O        7.499204696   5.058340086  12.671275898
O        2.588481881   4.134972702  12.524475689
S        6.580790466   3.980834432  12.891680874
S        3.823265586   4.235478859  13.273917402
N        5.156903210   4.088811602  12.210249283

K_POINTS (gamma)



    prefix = 'pwscf'
    outdir = 'xxx'
    ngauss = 0,
    degauss = 0.01,
    DeltaE = 0.01,
 /




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Re: [QE-users] Difference in phonon frequencies produced by matdyn.x

[Stefano de Gironcoli]

I think the reason of the difference is the presence of macroscopic 
electric fields that makes the phonon dispersion close to gamma non 
-analytic (it depends on the direction  of approach to Gamma point). 
Accounting for this non-anayticity is the reason why one computes the 
effective charges and the dielectric matrix.


when you select the path (with matdyn.x) the code knows which direction 
you are approaching Gamma and includes the non analytic terms 
accordingly. you get therefore the LO-TO splitting of modes that would 
be otherwise degenerate (174.65). The TO mode stays there while the LO 
is shifted up to 322). The other modes are not changed because they 
don't have a macroscopic polarization.


When calculation the Dos the code does not know which direction to adopt 
and does not include the LO-TO splitting .. the TO matrix is 
diagonalized that have additional symmetry. This is in principle wrong 
but the gamma point is just a single point in the DoS. neighboring 
points and the rest of the points in the BZ should be computed correctly.


HTH

stefano



On 15/08/2018 23:24, Jie Peng wrote:

Dear QE users:

I have been running phonon calculations of HfS2 using quantum 
espresso. I followed the steps of relaxing to the equilibrium atomic 
configuration using pw.x, computing dynamical matrices on a k point 
mesh grid using ph.x, producing interatomic force constant matrix 
using q2r.x.


Now I want to plot phonon dispersion along high symmetry direction 
Gamma-M-K-Gmma in the HCP (hexagonal closed pack) HfS2 lattice. So I 
used the following input file for matdyn.x:


/ /
/    asr='crystal'/
/    amass(1)=178.49,/
/    amass(2)=32.065,/
/    ntyp=2/
/    flfrc='HfS2.fc', flfrq='HfS2.freq', q_in_band_form=.true.,/
/ //
/ 4/
/ 0 0 0 40/
/0.5 -0.2887 0 40/
/0.6667 0 0 40/
/0 0 0 1/

which gives me phonon frequencies at Gamma point as:

/   diagonalizing the dynamical matrix .../
/
/
/ q =       0.      0.      0./
/ **/
/     freq (    1) =      -0.00 [THz] = -0.01 [cm-1]/
/ (  0.545987  -0.00    -0.167781  -0.00 -0.084152  -0.00   )/
/ (  0.545987  -0.00    -0.167781  -0.00 -0.084152  -0.00   )/
/ (  0.545987  -0.00    -0.167781  -0.00 -0.084152   0.00   )/
/     freq (    2) =       0.00 [THz] =  0.04 [cm-1]/
/ (  0.166188   0.00     0.552429   0.00 -0.023176  -0.00   )/
/ (  0.166188   0.00     0.552429   0.00 -0.023176  -0.00   )/
/ (  0.166188   0.00     0.552429   0.00 -0.023176   0.00   )/
/     freq (    3) =       0.00 [THz] =  0.08 [cm-1]/
/ (  0.087255   0.00    -0.002306   0.00  0.570714   0.00   )/
/ (  0.087255   0.00    -0.002306   0.00  0.570714   0.00   )/
/ (  0.087255   0.00    -0.002306   0.00  0.570714   0.00   )/
/     freq (    4) =       5.235913 [THz] =  174.651242 [cm-1]/
/ (  0.123126   0.00     0.213241   0.00 -0.00  -0.00   )/
/ ( -0.342690  -0.00    -0.593505  -0.00  0.00   0.00   )/
/ ( -0.342690  -0.00    -0.593505  -0.00  0.00   0.00   )/
/     freq (    5) =       7.799484 [THz] =  260.162777 [cm-1]/
/ ( -0.00   0.00     0.00  -0.00  0.00   0.00   )/
/ (  0.707104  -0.13     0.001900  -0.00 -0.00  -0.00   )/
/ ( -0.707104   0.13    -0.001900   0.00 -0.00   0.00   )/
/     freq (    6) =       7.799484 [THz] =  260.162777 [cm-1]/
/ ( -0.00  -0.00    -0.00  -0.00 -0.00   0.00   )/
/ (  0.001900   0.00    -0.707104  -0.00  0.00  -0.00   )/
/ ( -0.001900  -0.00     0.707104   0.00  0.00   0.00   )/
/     freq (    7) =       9.162102 [THz] =  305.614822 [cm-1]/
/ ( -0.00   0.00     0.00   0.00 -0.246235   0.00   )/
/ (  0.00  -0.00    -0.00   0.00  0.685335  -0.00   )/
/ (  0.00   0.00    -0.00  -0.00  0.685335   0.00   )/
/     freq (    8) =       9.170687 [THz] =  305.901189 [cm-1]/
/ ( -0.213241   0.00     0.123126  -0.00  0.00  -0.00   )/
/ (  0.593505  -0.00    -0.342690   0.00 -0.00   0.00   )/
/ (  0.593505  -0.00    -0.342690   0.00 -0.00   0.00   )/
/     freq (    9) =      10.162710 [THz] =  338.991522 [cm-1]/
/ (  0.00   0.00    -0.00  -0.00 -0.00  -0.00   )/
/ ( -0.00  -0.00     0.00   0.00 -0.707107   0.00   )/
/ ( -0.00  -0.00    -0.00   0.00  0.707107   0.00   )/
/ **/

However, when I tried to compute phonon DOS in which a mesh grid 
rather than a list of high symmetry kpoints was declared, a different 
set of Gamma point phonon frequencies appeared. The input file for DOS 
calculation is:


/ /
/    asr='crystal'/
/    amass(1)=178.49,/
/    

[QE-users] Difference in phonon frequencies produced by matdyn.x

[Jie Peng]

Dear QE users:

I have been running phonon calculations of HfS2 using quantum espresso. I
followed the steps of relaxing to the equilibrium atomic configuration
using pw.x, computing dynamical matrices on a k point mesh grid using ph.x,
producing interatomic force constant matrix using q2r.x.

Now I want to plot phonon dispersion along high symmetry direction
Gamma-M-K-Gmma in the HCP (hexagonal closed pack)  HfS2 lattice. So I used
the following input file for matdyn.x:

* *
*asr='crystal'*
*amass(1)=178.49,*
*amass(2)=32.065,*
*ntyp=2*
*flfrc='HfS2.fc', flfrq='HfS2.freq', q_in_band_form=.true.,*
* /*
* 4*
* 0 0 0 40*
*0.5 -0.2887 0 40*
*0.6667 0 0 40*
*0 0 0 1*

which gives me phonon frequencies at Gamma point as:

  *   diagonalizing the dynamical matrix ...*

* q =   0.  0.  0.*
* ***
* freq (1) =  -0.00 [THz] =  -0.01 [cm-1]*
* (  0.545987  -0.00-0.167781  -0.00-0.084152  -0.00
 )*
* (  0.545987  -0.00-0.167781  -0.00-0.084152  -0.00
 )*
* (  0.545987  -0.00-0.167781  -0.00-0.084152   0.00
 )*
* freq (2) =   0.00 [THz] =   0.04 [cm-1]*
* (  0.166188   0.00 0.552429   0.00-0.023176  -0.00
 )*
* (  0.166188   0.00 0.552429   0.00-0.023176  -0.00
 )*
* (  0.166188   0.00 0.552429   0.00-0.023176   0.00
 )*
* freq (3) =   0.00 [THz] =   0.08 [cm-1]*
* (  0.087255   0.00-0.002306   0.00 0.570714   0.00
 )*
* (  0.087255   0.00-0.002306   0.00 0.570714   0.00
 )*
* (  0.087255   0.00-0.002306   0.00 0.570714   0.00
 )*
* freq (4) =   5.235913 [THz] = 174.651242 [cm-1]*
* (  0.123126   0.00 0.213241   0.00-0.00  -0.00
 )*
* ( -0.342690  -0.00-0.593505  -0.00 0.00   0.00
 )*
* ( -0.342690  -0.00-0.593505  -0.00 0.00   0.00
 )*
* freq (5) =   7.799484 [THz] = 260.162777 [cm-1]*
* ( -0.00   0.00 0.00  -0.00 0.00   0.00
 )*
* (  0.707104  -0.13 0.001900  -0.00-0.00  -0.00
 )*
* ( -0.707104   0.13-0.001900   0.00-0.00   0.00
 )*
* freq (6) =   7.799484 [THz] = 260.162777 [cm-1]*
* ( -0.00  -0.00-0.00  -0.00-0.00   0.00
 )*
* (  0.001900   0.00-0.707104  -0.00 0.00  -0.00
 )*
* ( -0.001900  -0.00 0.707104   0.00 0.00   0.00
 )*
* freq (7) =   9.162102 [THz] = 305.614822 [cm-1]*
* ( -0.00   0.00 0.00   0.00-0.246235   0.00
 )*
* (  0.00  -0.00-0.00   0.00 0.685335  -0.00
 )*
* (  0.00   0.00-0.00  -0.00 0.685335   0.00
 )*
* freq (8) =   9.170687 [THz] = 305.901189 [cm-1]*
* ( -0.213241   0.00 0.123126  -0.00 0.00  -0.00
 )*
* (  0.593505  -0.00-0.342690   0.00-0.00   0.00
 )*
* (  0.593505  -0.00-0.342690   0.00-0.00   0.00
 )*
* freq (9) =  10.162710 [THz] = 338.991522 [cm-1]*
* (  0.00   0.00-0.00  -0.00-0.00  -0.00
 )*
* ( -0.00  -0.00 0.00   0.00-0.707107   0.00
 )*
* ( -0.00  -0.00-0.00   0.00 0.707107   0.00
 )*
* ***

However, when I tried to compute phonon DOS in which a mesh grid rather
than a list of high symmetry kpoints was declared, a different set of Gamma
point phonon frequencies appeared. The input file for DOS calculation is:

* *
*asr='crystal'*
*amass(1)=178.49,*
*amass(2)=32.065,*
*ntyp=2*
*flfrc='HfS2.fc', flfrq='HfS2_DOS.freq'*
*dos=.true.*
*fldos='HfS2.dos'*
*deltaE=3*
*nk1=30, nk2=30, nk3=30,*
* /*

The Gamma point frequencies are:

 *diagonalizing the dynamical matrix ...*

* q =   0.  0.  0.*
* ***
* freq (1) =  -0.00 [THz] =  -0.04 [cm-1]*
* (  0.025759  -0.00-0.007450  -0.00-0.576727  -0.00
 )*
* (  0.025759  -0.00-0.007450  -0.00-0.576727  -0.00
 )*
* (  0.025759  -0.00-0.007450  -0.00-0.576727   0.00
 )*
* freq (2) =  -0.00 [THz] =  -0.03 [cm-1]*
* ( -0.568506   0.00-0.097733   0.00-0.024130  -0.00
 )*
* ( -0.568506   0.00-0.097733   0.00-0.024130  -0.00
 )*
* ( -0.568506   0.00-0.097733   0.00-0.024130   0.00
 )*
* freq (3) =   0.00 [THz] =   0.05 [cm-1]*
* ( -0.097317 

[QE-users] Lowdin charge not equal to the total number of electrons

[Fernando Soto]

I want to calculate the Lowdin charges in my system (see input info. below)
using espresso-5.4.0. The total number of electrons in my system is 166 |e|
but according to the Lowdin charges the number of electrons in my system is
close to 162 |e|. That is, I am missing approximately 4 electrons. So, why
is the sum of partial Lowdin charges not equal to the total charge?

I am aware that the missing charge may be delocalized (see link below). But
since my spilling parameter is 0.0244 I was expecting the Lowdin charge to
be close to 166 |e|, not missing 4 |e|.
https://www.quantum-espresso.org/resources/faq/self-consistency#6.6

Any help with this issue is much appreciated.
Thanks,
Fernando A. Soto
Postdoctoral Research Associate
Texas A University

Pseudopotentials:
Li.pbe-s-kjpaw_psl.0.2.1.UPF
F.pbe-n-kjpaw_psl.0.1.UPF
N.pbe-n-kjpaw_psl.0.1.UPF
O.pbe-n-kjpaw_psl.0.1.UPF
S.pbe-n-kjpaw_psl.0.1.UPF


 calculation = 'scf',
 disk_io='low'
 pseudo_dir = 'xxx',
 outdir = 'xxx',
 tefield = .true.,
 dipfield = .true.,
/

 ibrav=0,
 nat=46, ntyp=5,
 ecutwfc = 80,
 ecutrho = 800,
 occupations = 'smearing',
 smearing = 'gaussian',
 degauss = 0.014,
 nosym = .true.,
 edir = 3,
 eamp = 0.001,
 emaxpos = 0.90,
 eopreg = 0.05,
/

  conv_thr= 7.35E-05,
  mixing_beta = 0.3D0,
/

/
ATOMIC_SPECIES
  Li 6.941d0  Li.pbe-s-kjpaw_psl.0.2.1.UPF
  F  18.998d0 F.pbe-n-kjpaw_psl.0.1.UPF
  O  8.0d0O.pbe-n-kjpaw_psl.0.1.UPF
  S  30.973d0 S.pbe-n-kjpaw_psl.0.1.UPF
  N  14.0067d0 N.pbe-n-kjpaw_psl.0.1.UPF

CELL_PARAMETERS angstrom
10.5276002884 0.00 0.00
0.0010.5276002884 0.00
0.00 0.0032.0183982849

ATOMIC_POSITIONS angstrom
Li   5.265484338   4.719733776  22.0072059400   0   0
Li   5.264957870   8.188788801  21.9940777400   0   0
Li   1.772531993   1.202041387  21.9838332100   0   0
Li   8.757805267   1.201620260  21.9819114000   0   0
Li   8.741592708   4.694046373  21.9755066600   0   0
Li   1.788955076   4.694362316  21.9745467100   0   0
Li   8.755489187   8.227424854  21.9729455300   0   0
Li   1.775479802   8.227319435  21.9723062000   0   0
Li   5.264432031   1.212674270  21.9681438800   0   0
Li   7.015908623   6.457525041  20.2727689000   0   0
Li   3.515060366   6.457103365  20.2721295700   0   0
Li   6.998117289   2.968783337  20.2458731800   0   0
Li   3.532009917   2.969098966  20.2452338500   0   0
Li   3.525588145   9.962899725  20.2407509100   0   0
Li   7.003696337   9.962689515  20.2407509100   0   0
Li   0.002000244   2.927304423  20.2362679800   0   0
Li   0.000842208   6.459209234  20.2346667900   0   0
Li   0.002631900  10.005746890  20.2282639600   0   0
Li   8.560136239   4.727283938  18.193254470
Li   2.409090639   5.247078089  18.135019876
Li   9.338356878   1.232441496  18.315151690
Li   9.301720965   8.404424023  18.064318334
Li   1.900450217   1.462959364  18.278036192
Li   1.569486464   8.247262181  18.418232045
Li   5.126232747   8.513706494  18.113903613
Li   5.540135528   1.547095495  18.020268176
Li   5.422547465   4.705484378  18.608713439
Li   0.132063306  10.636744925  16.055070194
Li   0.136769188   3.411757549  16.928096549
Li   6.773427219   6.433991188  16.656220542
Li   3.496746817   6.764292996  15.782209259
Li  10.548369731   6.741043353  16.078376653
Li   3.368232699   9.954133073  16.503248574
Li   7.273469732   9.978166702  15.942689502
Li   7.936998222   2.460042680  16.467257451
Li   3.168125695   2.695451737  16.284299947
Li   5.492631088   3.473792016  15.756491939
F7.067605427   2.777657263  11.877296164
F4.032991602   6.088199959  14.258992850
O3.936147062   3.181492237  14.493789613
O6.634146778   3.412806352  14.312769529
O7.499204696   5.058340086  12.671275898
O2.588481881   4.134972702  12.524475689
S6.580790466   3.980834432  12.891680874
S3.823265586   4.235478859  13.273917402
N5.156903210   4.088811602  12.210249283

K_POINTS (gamma)



prefix = 'pwscf'
outdir = 'xxx'
ngauss = 0,
degauss = 0.01,
DeltaE = 0.01,
 /
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Re: [QE-users] SCF convergeance without smearing when HO and LU are closed

[Stefano Baroni]

> On 15 Aug 2018, at 19:26, JAY Antoine  wrote:
> 
> Dear all,
> I'm performing a charge +2 supercell calculation for a silicon divacancy.
> The highest occupied and lowest unoccupied electronic states are very close:
> 6.1233   and 6.1405 so that I have to use a smearing for the scf calculation.
> 
> Now I need to obtain the wfc and electronic states without smearing.
> 
> What do you suggest to me?
> 
> I already try all the possible combinations of the following parameters:
> mixing_mode, mixing_beta, startingwfc.

Why not doing a simple non-selfconsistent calculation?

SB

— 
Stefano Baroni - Trieste —  http://stefano.baroni.me 
 




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Re: [QE-users] Current use of hybrid xc-functionals (PBE0/HSE)

[chris sewell]

Thanks Giuseppe,

I assume you are referring to these SG15 ONCVs; 
http://www.quantum-simulation.org/potentials/sg15_oncv/.
And, as you mention, Rappe et al have recently created a PBE0 PP; 
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.97.085130, not sure how 
to get hold of it though?

Chris

On 15/08/2018 18:29, "users on behalf of Giuseppe Mattioli" 
 wrote:

Dear Chris
EXX functionals currently work very well in QE. Recent versions  
implement the automatically compressed exchange algorithm as a default  
solver for exx which speeds up the job. Please play also around with  
two very useful keys such as ecutfock (cutoff for Fock density,  
ecutfock=ecutwfc is very fast, ecutfock=2*ecutwfc is very accurate)  
and adaptive_thresh (sorry if it is misspelled, I’m quoting by  
hearth), which lowers the wfc threshold of inner scf cycles far from  
convergence. However, this nice report holds in my (quite large)  
experience only if you use norm conserving pseudopotentials: the  
calculation is more stable and also faster (density cutoff is quite a  
bottleneck). ONCV PPs may be a nice starting point, but you must stick  
to PBE. An implementation of native EXX PPs would be a very good  
improvement. AFAIK, there is an experimental implementation in the  
generation of PBE0 PPs in OPIUM, but I have never tested it.
HTH
Giuseppe


chris sewell  ha scritto:

> I’m well versed in the theory of PBE0 and HSE06 (having used them in  
> the CRYSTAL code), but to implement in QE (and plane-wave codes in  
> general) is there any additional considerations?
>
> As far as I understand, there is currently no pseudopotentials  
> specifically available for HSE/PBE0?
>
> Can I then simply use my setup for PBE+PAW, with for example this  
> pseudopotential; Fe.pbe-spn-kjpaw_psl.0.2.1.UPF, and add the option:  
> input_dft='HSE' (and optionally set the alpha and screening  
> parameters)?
>
> I hope this is not a repeat of a previous question, but the only  
> information I could find was in a 2010 post;  
> http://lists.quantum-espresso.org/pipermail/users/2010-May/016986.html
>
> Kind Regards,
> Chris


GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: 

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Re: [QE-users] Current use of hybrid xc-functionals (PBE0/HSE)

[Giuseppe Mattioli]

Dear Chris
EXX functionals currently work very well in QE. Recent versions  
implement the automatically compressed exchange algorithm as a default  
solver for exx which speeds up the job. Please play also around with  
two very useful keys such as ecutfock (cutoff for Fock density,  
ecutfock=ecutwfc is very fast, ecutfock=2*ecutwfc is very accurate)  
and adaptive_thresh (sorry if it is misspelled, I’m quoting by  
hearth), which lowers the wfc threshold of inner scf cycles far from  
convergence. However, this nice report holds in my (quite large)  
experience only if you use norm conserving pseudopotentials: the  
calculation is more stable and also faster (density cutoff is quite a  
bottleneck). ONCV PPs may be a nice starting point, but you must stick  
to PBE. An implementation of native EXX PPs would be a very good  
improvement. AFAIK, there is an experimental implementation in the  
generation of PBE0 PPs in OPIUM, but I have never tested it.

HTH
Giuseppe


chris sewell  ha scritto:

I’m well versed in the theory of PBE0 and HSE06 (having used them in  
the CRYSTAL code), but to implement in QE (and plane-wave codes in  
general) is there any additional considerations?


As far as I understand, there is currently no pseudopotentials  
specifically available for HSE/PBE0?


Can I then simply use my setup for PBE+PAW, with for example this  
pseudopotential; Fe.pbe-spn-kjpaw_psl.0.2.1.UPF, and add the option:  
input_dft='HSE' (and optionally set the alpha and screening  
parameters)?


I hope this is not a repeat of a previous question, but the only  
information I could find was in a 2010 post;  
http://lists.quantum-espresso.org/pipermail/users/2010-May/016986.html


Kind Regards,
Chris



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: 

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[QE-users] SCF convergeance without smearing when HO and LU are closed

[JAY Antoine]

Dear all,
I'm performing a charge +2 supercell calculation for a silicon divacancy.
The highest occupied and lowest unoccupied electronic states are very close:
6.1233   and 6.1405 so that I have to use a smearing for the scf calculation.

Now I need to obtain the wfc and electronic states without smearing.

What do you suggest to me?

I already try all the possible combinations of the following parameters:
mixing_mode, mixing_beta, startingwfc.

Regards,

Antoine Jay
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Re: [QE-users] EXX+soc in QE 6.3 ?

[Ari P Seitsonen]

Dear Malte,

  Hmm, there seems to be the space inversion symmetry present in your 
system, thus no splitting...?


Greetings,

   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 Wed, 15 Aug 2018, Malte Sachs wrote:


Dear all,

I've tried to perform a calculation of PbF2 with QE-6.3 using the hybrid 
functional PBE0 together with spin-orbit coupling and the sg15-ONCP NCPPs. 
The calculation starts and ends without errors. However, inspecting the 
eigenvalues I cannot see any influence of the spin-orbit coupling. E.g. for 
the Gamma-Point:


  k = 0. 0. 0. (  2085 PWs)   bands (ev):

   -19.4836 -19.4836 -18.9442 -18.9442 -11.4661 -11.4661 -11.4661 -11.4661
    -8.9347  -8.9347  -8.8598  -8.8598  -8.8598  -8.8598  -0.4010 -0.4010
 1.0062   1.0062   1.0062   1.0062   1.0504   1.0504 1.4205   1.4205
 1.5548   1.5548   1.5548   1.5548

At least for the lowest Pb d-semi core states I would expect to see an 
effect. Is exx+soc implemented in version 6.3?


Best regards,

Malte

--
Malte Sachs
Anorganische Chemie, Fluorchemie
Philipps-Universität Marburg
Hans-Meerwein-Straße 4
35032 Marburg (Paketpost: 35043 Marburg)
Tel.: +49 (0)6421 28 - 25 68 0
http://www.uni-marburg.de/fb15/ag-kraus/

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Re: [QE-users] HSE calculation for ZnO band structure converges slow

[Ari P Seitsonen]

Dear Tan,

  Adding to the answer of Stefano (Baroni; only the latest versions of QE 
have the ACE algorithm implemented which speeds up the calculations) two 
notes: Probably you are not interested in having the natural symmetries in 
the lattice (avoiding the symmetrisation might make sense in calculation 
of a band structure with hybrid functionals indeed), but providing only 
three digits to the lattice parametre a[1,1] = 2.814 (Å) ensures that the 
hexagonal symmetry is not found (it would be easier to provide 'ibrav = 4 
/ a = 3.249 / c = 5.205' than the explicit lattice vectors); you could 
avoid the symmetrisation also with the keyword 'nosym'. Secondly, the 
cut-off energy could be still insufficient, at least with 
Troullier-Martins-type pseudo potentials 80 Ry and above is needed for 
good convergence; yet maybe the band structure converges faster.


  About other parametres, maybe 'ecutfock' would be useful too; I do not 
know/remember which one is the standard method of treating the divergence 
in the Fourier transform in the Fock operator, but that probably does not 
affect the computing time.


Greetings from Sunny 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 Wed, 15 Aug 2018, Tan Hengxin wrote:


Dear Users,

I am doing HSE calculations on wurtzite ZnO for the band structure.
However, the run converges slowly:
I use a 6*6*4 k-mesh. The cutoff energy is 60 Ry. Norm-conversing 
pseudopotentials are used, and there are 12 and 6 valence electrons for
Zn and O respectively.
The job was run with 2 nodes (48 processors) with npool = 2. The run takes 45 
hours.

Is this seems normal? Or what would be done to reduce the run time? Are there 
any tricks that need to be paid special attention to ZnO? 
Thanks for your help.

The input parameters and the tail of the output are copied below.
input:

  calculation   = 'scf',
  prefix        = 'ZnO',
  pseudo_dir    = './',
  verbosity     = 'high',
  wf_collect    = .true.
  etot_conv_thr = 1.0D-6,
  forc_conv_thr = 1.0D-4,
  restart_mode  = 'from_scratch',
  outdir        = './temp_out',
/

  ibrav         = 0,
  nat           = 4,
  ntyp          = 2,
  ecutwfc       = 60,
  nbnd          = 36,
  input_dft     = 'hse',
  exx_fraction  = 0.25,
  nqx1 = 6, nqx2 = 6, nqx3 = 6,
/

  mixing_mode   = 'plain',
  mixing_beta   = 0.7,
  conv_thr      = 1.D-8,
/

ATOMIC_SPECIES
 Zn 65.38     Zn_fan_nc_pbe_srl.upf
 O  15.999    O_web_nc_pbe.upf

CELL_PARAMETERS (angstrom)
     3.249         0.000         0.000
    -1.625         2.814         0.000
     0.000         0.000         5.205

ATOMIC_POSITIONS (crystal)
Zn    0.33343         0.66687         0.0
Zn    0.66627         0.33313         0.5
O     0.33343         0.66687         0.38269
O     0.66627         0.33313         0.88269

K_POINTS {crystal}
216
  (The 216 k points with weights (from 6*6*6 k-mesh))
output:
..

!    total energy              =    -269.06624688 Ry
     Harris-Foulkes estimate   =    -277.03747208 Ry
     estimated scf accuracy    <          3.7E-09 Ry

     convergence has been achieved in   1 iterations

!    total energy              =    -269.06624688 Ry
     Harris-Foulkes estimate   =    -269.06624688 Ry
     est. exchange err (dexx)  =       0. Ry
     - averaged Fock potential =      15.94246020 Ry
     + Fock energy             =      -7.97123500 Ry

     EXX self-consistency reached

     Writing output data file ZnO.save

     init_run     :      1.05s CPU      1.15s WALL (       1 calls)
     electrons    : 150333.27s CPU 152710.02s WALL (       5 calls)

     Called by init_run:
     wfcinit      :      1.01s CPU      1.11s WALL (       1 calls)
     wfcinit:atom :      0.00s CPU      0.00s WALL (     108 calls)
     wfcinit:wfcr :      1.00s CPU      1.03s WALL (     108 calls)
     potinit      :      0.01s CPU      0.02s WALL (       1 calls)

     Called by electrons:
     c_bands      : 150323.40s CPU 152695.15s WALL (      25 calls)
     sum_band     :      7.77s CPU      8.01s WALL (      25 calls)
     v_of_rho     :      0.12s CPU      0.13s WALL (      27 calls)
     v_h          :      0.00s CPU      0.00s WALL (      27 calls)
     v_xc         :      0.12s CPU      0.12s WALL (      27 calls)
     mix_rho      :      0.01s CPU      0.01s WALL (      25 calls)

     Called by c_bands:
     init_us_2    :      0.21s CPU      0.24s WALL (    6480 calls)
     cegterg      : 149815.07s CPU 152046.20s WALL (    2700 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        : 149780.99s CPU 152011.56s WALL (    9389 calls)
     g_psi        :      0.08s CPU      0.13s WALL (    6581 calls)
     cdiaghg      :     29.34s 

[QE-users] EXX+soc in QE 6.3 ?

[Malte Sachs]

Dear all,

I've tried to perform a calculation of PbF2 with QE-6.3 using the hybrid 
functional PBE0 together with spin-orbit coupling and the sg15-ONCP 
NCPPs. The calculation starts and ends without errors. However, 
inspecting the eigenvalues I cannot see any influence of the spin-orbit 
coupling. E.g. for the Gamma-Point:


  k = 0. 0. 0. (  2085 PWs)   bands (ev):

   -19.4836 -19.4836 -18.9442 -18.9442 -11.4661 -11.4661 -11.4661 -11.4661
    -8.9347  -8.9347  -8.8598  -8.8598  -8.8598  -8.8598  -0.4010 -0.4010
 1.0062   1.0062   1.0062   1.0062   1.0504   1.0504 1.4205   1.4205
 1.5548   1.5548   1.5548   1.5548

At least for the lowest Pb d-semi core states I would expect to see an 
effect. Is exx+soc implemented in version 6.3?


Best regards,

Malte

--
Malte Sachs
Anorganische Chemie, Fluorchemie
Philipps-Universität Marburg
Hans-Meerwein-Straße 4
35032 Marburg (Paketpost: 35043 Marburg)
Tel.: +49 (0)6421 28 - 25 68 0
http://www.uni-marburg.de/fb15/ag-kraus/


  calculation  = 'scf'
  restart_mode = 'from_scratch'
  title = 'PbF2'
  prefix = 'PbF2'
  pseudo_dir = '/home/Sachsm/Promotion/Pseudos'
  wf_collect   = .true.
  outdir = './outdir'
  /

  ibrav  = 2
  a = 5.942
  nat   = 2
  ntyp  = 2 
  ecutwfc   = 50
  lspinorb = .true.
  noncolin = .true.
  occupations = 'fixed'
  input_dft = 'PBE0'
  exxdiv_treatment = 'gygi-baldereschi'
  x_gamma_extrapolation = .true.
  nqx1 = 1,
  nqx2 = 1,
  nqx3 = 1,
  space_group = 225,
/

  conv_thr = 1.D-8
  mixing_beta = 0.7
  mixing_mode = 'plain'
  electron_maxstep = 100
  mixing_ndim = 16
 /
ATOMIC_SPECIES
 F  18.998 F_ONCV_PBE_FR-1.0.upf
 Pb 207.2  Pb_ONCV_PBE_FR-1.0.upf

ATOMIC_POSITIONS crystal_sg
Pb 0.00 0.00  0.00  
F  0.25 0.25  0.25  

K_POINTS (automatic)
 2 2 2 0 0 0



 Program PWSCF v.6.3MaX starts on 11Aug2018 at 21:16:23 

 This program is part of the open-source Quantum ESPRESSO suite
 for quantum simulation of materials; please cite
 "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
 "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
  URL http://www.quantum-espresso.org;, 
 in publications or presentations arising from this work. More details at
 http://www.quantum-espresso.org/quote

 Parallel version (MPI), running on 4 processors

 MPI processes distributed on 1 nodes
 R & G space division:  proc/nbgrp/npool/nimage =   4
 Reading input from scf.in

 Current dimensions of program PWSCF are:
 Max number of different atomic species (ntypx) = 10
 Max number of k-points (npk) =  4
 Max angular momentum in pseudopotentials (lmaxx) =  3

 IMPORTANT: XC functional enforced from input :
 Exchange-correlation  = PBE0 ( 6  4  8  4 0 0)
 EXX-fraction  =0.25
 Any further DFT definition will be discarded
 Please, verify this is what you really want


 Subspace diagonalization in iterative solution of the eigenvalue problem:
 a serial algorithm will be used

 EXX: setup a grid of 3 q-points centered on each k-point
 (k+q)-points:
   0.000   0.000   0.000 11
   0.500  -0.500   0.500 21
   0.000  -1.000   0.000 31

 Parallelization info
 
 sticks:   dense  smooth PW G-vecs:dense   smooth  PW
 Min 214 214 63 4215 4215 670
 Max 215 215 64 4218 4218 673
 Sum 859 85925316865168652685


 Title: 
 PbF2   


 bravais-lattice index =2
 lattice parameter (alat)  =  11.2288  a.u.
 unit-cell volume  = 353.9440 (a.u.)^3
 number of atoms/cell  =3
 number of atomic types=2
 number of electrons   =28.00
 number of Kohn-Sham states=   28
 kinetic-energy cutoff =  50.  Ry
 charge density cutoff = 200.  Ry
 cutoff for Fock operator  = 200.  Ry
 convergence threshold =  1.0E-08
 mixing beta   =   0.7000
 number of iterations used =   16  plain mixing
 Exchange-correlation  = PBE0 ( 6  4  8  4 0 0)
 EXX-fraction  =0.25
 Non magnetic calculation with spin-orbit


 celldm(1)=  11.228753  celldm(2)=   0.00  celldm(3)=   0.00
 celldm(4)=   0.00  celldm(5)=   0.00  celldm(6)=   0.00

 crystal axes: (cart. coord. in units of alat)
   a(1) = (  -0.50   0.00   0.50 )  
   a(2) = (   0.00   0.50   0.50 )  
   a(3) = (  -0.50   0.50   0.00 )  

 reciprocal axes: (cart. coord. in units 2 

Re: [QE-users] HSE calculation for ZnO band structure converges slow

[Stefano Baroni]

Which version of QE are you using? SB

___
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> On 15 Aug 2018, at 04:43, Tan Hengxin  wrote:
> 
> Dear Users,
> 
> I am doing HSE calculations on wurtzite ZnO for the band structure.
> However, the run converges slowly:
> I use a 6*6*4 k-mesh. The cutoff energy is 60 Ry. Norm-conversing 
> pseudopotentials are used, and there are 12 and 6 valence electrons for Zn 
> and O respectively.
> The job was run with 2 nodes (48 processors) with npool = 2. The run takes 45 
> hours.
> 
> Is this seems normal? Or what would be done to reduce the run time? Are there 
> any tricks that need to be paid special attention to ZnO? 
> Thanks for your help.
> 
> The input parameters and the tail of the output are copied below.
> input:
> 
>   calculation   = 'scf',
>   prefix= 'ZnO',
>   pseudo_dir= './',
>   verbosity = 'high',
>   wf_collect= .true.
>   etot_conv_thr = 1.0D-6,
>   forc_conv_thr = 1.0D-4,
>   restart_mode  = 'from_scratch',
>   outdir= './temp_out',
> /
> 
>   ibrav = 0,
>   nat   = 4,
>   ntyp  = 2,
>   ecutwfc   = 60,
>   nbnd  = 36,
>   input_dft = 'hse',
>   exx_fraction  = 0.25,
>   nqx1 = 6, nqx2 = 6, nqx3 = 6,
> /
> 
>   mixing_mode   = 'plain',
>   mixing_beta   = 0.7,
>   conv_thr  = 1.D-8,
> /
> 
> ATOMIC_SPECIES
>  Zn 65.38 Zn_fan_nc_pbe_srl.upf
>  O  15.999O_web_nc_pbe.upf
> 
> CELL_PARAMETERS (angstrom)
>  3.249 0.000 0.000
> -1.625 2.814 0.000
>  0.000 0.000 5.205
> 
> ATOMIC_POSITIONS (crystal)
> Zn0.33343 0.66687 0.0
> Zn0.66627 0.33313 0.5
> O 0.33343 0.66687 0.38269
> O 0.66627 0.33313 0.88269
> 
> K_POINTS {crystal}
> 216
>   (The 216 k points with weights (from 6*6*6 k-mesh))
> output:
> ..
> 
> !total energy  =-269.06624688 Ry
>  Harris-Foulkes estimate   =-277.03747208 Ry
>  estimated scf accuracy<  3.7E-09 Ry
> 
>  convergence has been achieved in   1 iterations
> 
> !total energy  =-269.06624688 Ry
>  Harris-Foulkes estimate   =-269.06624688 Ry
>  est. exchange err (dexx)  =   0. Ry
>  - averaged Fock potential =  15.94246020 Ry
>  + Fock energy =  -7.97123500 Ry
> 
>  EXX self-consistency reached
> 
>  Writing output data file ZnO.save
> 
>  init_run :  1.05s CPU  1.15s WALL (   1 calls)
>  electrons: 150333.27s CPU 152710.02s WALL (   5 calls)
> 
>  Called by init_run:
>  wfcinit  :  1.01s CPU  1.11s WALL (   1 calls)
>  wfcinit:atom :  0.00s CPU  0.00s WALL ( 108 calls)
>  wfcinit:wfcr :  1.00s CPU  1.03s WALL ( 108 calls)
>  potinit  :  0.01s CPU  0.02s WALL (   1 calls)
> 
>  Called by electrons:
>  c_bands  : 150323.40s CPU 152695.15s WALL (  25 calls)
>  sum_band :  7.77s CPU  8.01s WALL (  25 calls)
>  v_of_rho :  0.12s CPU  0.13s WALL (  27 calls)
>  v_h  :  0.00s CPU  0.00s WALL (  27 calls)
>  v_xc :  0.12s CPU  0.12s WALL (  27 calls)
>  mix_rho  :  0.01s CPU  0.01s WALL (  25 calls)
> 
>  Called by c_bands:
>  init_us_2:  0.21s CPU  0.24s WALL (6480 calls)
>  cegterg  : 149815.07s CPU 152046.20s WALL (2700 calls)
> 
>  Called by sum_band:
> 
>  Called by *egterg:
>  h_psi: 149780.99s CPU 152011.56s WALL (9389 calls)
>  g_psi:  0.08s CPU  0.13s WALL (6581 calls)
>  cdiaghg  : 29.34s CPU 29.97s WALL (8849 calls)
>  cegterg:over :  1.80s CPU  1.79s WALL (6581 calls)
>  cegterg:upda :  1.33s CPU  1.31s WALL (6581 calls)
>  cegterg:last :  0.86s CPU  0.84s WALL (2808 calls)
>  cdiaghg:chol :  1.34s CPU  1.48s WALL (8849 calls)
>  cdiaghg:inve :  0.96s CPU  0.98s WALL (8849 calls)
>  cdiaghg:para :  1.74s CPU  1.89s WALL (   17698 calls)
> 
>  Called by h_psi:
>  h_psi:pot: 39.93s CPU 40.82s WALL (9389 calls)
>  h_psi:calbec :  1.34s CPU  1.29s WALL (9389 calls)
>  vloc_psi : 38.33s CPU 39.21s WALL (9389 calls)
>  add_vuspsi   :  0.23s CPU  0.28s WALL (9389 calls)
> 
>  General routines
>  calbec   : 30.41s CPU 30.38s WALL (   10361 calls)
>  fft  :  0.08s CPU  0.09s WALL ( 289 calls)
>  fftw : 44.34s CPU 44.67s WALL (  579174 calls)
>  fftc : 136683.94s CPU 138542.75s WALL ( calls)
>  fftcw: 26.63s CPU 26.25s WALL (  339050