Re: [QE-users] Convergence problem with hydroxide

[Giuseppe Mattioli]

Dear Jeremy
It is not a technical problem, it is a theoretical one.
negative ions in gas phase generally yield unbound excess electrons  
leading to weird results when computed at the GGA level of theory. Of  
course water stabilizes OH-, and also exact exchange if you use a  
hybrid functional.

HTH
Giuseppe

Quoting RABONE Jeremy :


Hello,

  I have just started a project using QE, and have a question  
regarding a hydroxide ion in a box. When I first tried to do a  
relaxation with conv_thr = 1.0d-8, it started off like it was going  
to converge and then suddenly the convergence went all over the  
place. Changing all of the other parameters made no difference, but  
reducing
conv_thr to 1.0d-6 stops the scf step before the problem and the  
calculation completes. There also seems to be some effect of the  
randomised starting wavefunctions even with conv_thr = 1.0d-6  
(sometimes converges, sometimes goes all triplets). When surrounding  
the ion with a water cage, the calculation works with no problems.  
If I switch to a spin polarized calculation, with conv_thr = 1.0d-8  
it seems determined to converge to a triplet state with the first  
antibonding orbital occupied, and does so with no difficulty is the  
magnetization is set to 2.


I recall there were sometimes issues in DFT when the order of state  
energies changes during a calculation - is this what is happening  
here and is there a way to get passed the problem or do I just have  
to be content with a reduced threshold ?


A S2- ion in a box does something similar - seemingly converging to  
triplet with a d-state occupied, and even when surrounded by a water  
cage it fails to converge in a singlet state (although in this case  
one might question the validity of the calculation).


I'm using SG15 norm-conserving pseudopotentials but the PAW  
pseudopotential seems to do the same thing.


Regards,

Jeremy




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] Convergence problem in vc-relax

[Lorenzo Bastonero]

Hi,

At first look it seems your cutoff is a bit too small, as well as your conv_thr.
Pressure usually is rather affected by low cutoff. I’d expect at least 80/90 Ry 
cutoff for converged results within sensible parameters.

Best,
Lorenzo

Inviato da iPhone

> Il giorno 12 lug 2022, alle ore 17:40, Ali Jaberi  
> ha scritto:
> 
> 
> Hi,
> 
> I am trying to relax the structure for Li(Ni1/3Mn1/3Co1/3)O2. I could relax 
> the structure with VASP but not with Quantum ESPRESSO. I have tried changing 
> so many parameters but could not get any result so end up posting my problem 
> here.
> 
> Here is my input file:
> 
> -
> &control
> calculation='vc-relax'
> nstep = 500,
> restart_mode = 'from_scratch' ,
> pseudo_dir = '' ,
> outdir = './outdir'
> prefix = 'NMC',
> verbosity ='high' ,
> tprnfor = .true.
> etot_conv_thr= 1.0D-3
> forc_conv_thr = 1.0D-2
> /
> 
> &system
> ibrav = 0,
> nat =36,
> ntyp =5,
> ecutwfc = 34 ,
> ecutrho = 380,
> occupations ='smearing',
> smearing='mv',
> degauss=0.001,
> nspin = 2,
> starting_magnetization(2)=0.7,
> starting_magnetization(3)=0.7,
> starting_magnetization(4)=0.7,
> lda_plus_u = .true.
> Hubbard_U(2)=4.84,
> Hubbard_U(3)=5.0,
> Hubbard_U(4)=5.96,
> /
> 
> &electrons
> electron_maxstep = 700
> conv_thr = 1.0d-4,
> mixing_beta = 0.3,
> diagonalization = 'david',
> /
> 
> &IONS
> ion_dynamics  = "bfgs",
> /
> 
> &CELL
>cell_dynamics = 'bfgs'
>press_conv_thr = 0.9
> /
> 
> ATOMIC_SPECIES
> Li   6.940  Li.pbe-sl-rrkjus_psl.1.0.0.UPF
> Mn  54.938  Mn.pbe-spn-rrkjus_psl.0.3.1.UPF
> Co  58.933  Co.pbe-spn-rrkjus_psl.0.3.1.UPF
> Ni  58.693  Ni.pbe-spn-rrkjus_psl.1.0.0.UPF
> O   15.999  O.pbe-n-rrkjus_psl.1.0.0.UPF
> 
> CELL_PARAMETERS angstrom
> 4.924047240.0.
> -2.462023624.264350000.
> 0.0.   14.1456
> 
> ATOMIC_POSITIONS angstrom
> Co   -0.819853894.26292856   11.78328480
> Co0.822315911.421449992.34816960
> Co2.462023624.264350007.0728
> Li0.0.0.
> Li   -0.819853894.262928564.71048480
> Li0.822315911.421449999.42096960
> Li   -0.00032.842900010.
> Li1.642169782.841478544.71048480
> Li3.284339510.9.42096960
> Li2.462023641.421449990.
> Li   -0.819853871.420028554.71048480
> Li   -1.639707762.842900019.42096960
> Mn   -0.00032.842900017.0728
> Mn1.642169782.84147854   11.78328480
> Mn3.284339510.2.34816960
> Ni2.462023641.421449997.0728
> Ni   -0.819853871.42002855   11.78328480
> Ni   -1.639707762.842900012.34816960
> O 0.0.3.38910187
> O 0.0.   10.75649813
> O-0.819853894.262928568.09958667
> O-0.819853894.262928561.32138293
> O 0.822315911.42144999   12.81007147
> O 0.822315911.421449996.03186773
> O-0.00032.842900013.38910187
> O-0.00032.84290001   10.75649813
> O 1.642169782.841478548.09958667
> O 1.642169782.841478541.32138293
> O 3.284339510.   12.81007147
> O 3.284339510.6.03186773
> O 2.462023641.421449993.38910187
> O 2.462023641.42144999   10.75649813
> O-0.819853871.420028558.09958667
> O-0.819853871.420028551.32138293
> O-1.639707762.84290001   12.81007147
> O-1.639707762.842900016.03186773
> 
> K_POINTS automatic
> 4 4 4 0 0 0
> -
> 
> Ther pressures I got for this relaxation are very high at each step!!!
> 
>   total   stress  (Ry/bohr**3)   (kbar) P=   
> -23972.31
>   total   stress  (Ry/bohr**3)   (kbar) P=   
> -26659.21
>   total   stress  (Ry/bohr**3)   (kbar) P=   
> -24871.74
>   total   stress  (Ry/bohr**3)   (kbar) P=   
> -24165.07
>   total   stress  (Ry/bohr**3)   (kbar) P=   
> -24040.51
>   total   stress  (Ry/bohr**3)   (kbar) P=   
> -23928.12
>   total   stress  (R

Re: [QE-users] Convergence problem in vc-relax

[Iurii TIMROV via users]

Dear Ali,


Please check how to make posts on this forum (affiliation, QE version etc.): 
https://www.quantum-espresso.org/users-forum/


The cutoff and MV broadening are too low - try to use the parameters suggested 
by the QE input generator: 
https://www.materialscloud.org/work/tools/qeinputgenerator

Also note what are the pseudopotentials suggested by the tool above.


Remember that Hubbard U is not transferable between VASP and QE because the 
Hubbard projectors are different as well as pseudos - more here 
http://theossrv1.epfl.ch/Main/DFTHubbard


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Ali Jaberi 

Sent: Tuesday, July 12, 2022 5:39:47 PM
To: users@lists.quantum-espresso.org
Subject: [QE-users] Convergence problem in vc-relax

Hi,

I am trying to relax the structure for Li(Ni1/3Mn1/3Co1/3)O2. I could relax the 
structure with VASP but not with Quantum ESPRESSO. I have tried changing so 
many parameters but could not get any result so end up posting my problem here.

Here is my input file:

-
&control
calculation='vc-relax'
nstep = 500,
restart_mode = 'from_scratch' ,
pseudo_dir = '' ,
outdir = './outdir'
prefix = 'NMC',
verbosity ='high' ,
tprnfor = .true.
etot_conv_thr= 1.0D-3
forc_conv_thr = 1.0D-2
/

&system
ibrav = 0,
nat =36,
ntyp =5,
ecutwfc = 34 ,
ecutrho = 380,
occupations ='smearing',
smearing='mv',
degauss=0.001,
nspin = 2,
starting_magnetization(2)=0.7,
starting_magnetization(3)=0.7,
starting_magnetization(4)=0.7,
lda_plus_u = .true.
Hubbard_U(2)=4.84,
Hubbard_U(3)=5.0,
Hubbard_U(4)=5.96,
/

&electrons
electron_maxstep = 700
conv_thr = 1.0d-4,
mixing_beta = 0.3,
diagonalization = 'david',
/

&IONS
ion_dynamics  = "bfgs",
/

&CELL
   cell_dynamics = 'bfgs'
   press_conv_thr = 0.9
/

ATOMIC_SPECIES
Li   6.940  Li.pbe-sl-rrkjus_psl.1.0.0.UPF
Mn  54.938  Mn.pbe-spn-rrkjus_psl.0.3.1.UPF
Co  58.933  Co.pbe-spn-rrkjus_psl.0.3.1.UPF
Ni  58.693  Ni.pbe-spn-rrkjus_psl.1.0.0.UPF
O   15.999  O.pbe-n-rrkjus_psl.1.0.0.UPF

CELL_PARAMETERS angstrom
4.924047240.0.
-2.462023624.264350000.
0.0.   14.1456

ATOMIC_POSITIONS angstrom
Co   -0.819853894.26292856   11.78328480
Co0.822315911.421449992.34816960
Co2.462023624.264350007.0728
Li0.0.0.
Li   -0.819853894.262928564.71048480
Li0.822315911.421449999.42096960
Li   -0.00032.842900010.
Li1.642169782.841478544.71048480
Li3.284339510.9.42096960
Li2.462023641.421449990.
Li   -0.819853871.420028554.71048480
Li   -1.639707762.842900019.42096960
Mn   -0.00032.842900017.0728
Mn1.642169782.84147854   11.78328480
Mn3.284339510.2.34816960
Ni2.462023641.421449997.0728
Ni   -0.819853871.42002855   11.78328480
Ni   -1.639707762.842900012.34816960
O 0.0.3.38910187
O 0.0.   10.75649813
O-0.819853894.262928568.09958667
O-0.819853894.262928561.32138293
O 0.822315911.42144999   12.81007147
O 0.822315911.421449996.03186773
O-0.00032.842900013.38910187
O-0.00032.84290001   10.75649813
O 1.642169782.841478548.09958667
O 1.642169782.841478541.32138293
O 3.284339510.   12.81007147
O 3.284339510.6.03186773
O 2.462023641.421449993.38910187
O 2.462023641.42144999   10.75649813
O-0.819853871.420028558.09958667
O-0.819853871.420028551.32138293
O-1.639707762.84290001   12.81007147
O-1.639707762.842900016.03186773

K_POINTS automatic
4 4 4 0 0 0
-

Ther pressures I got for this relaxation are very high at each step!!!


  total   stress  (Ry/bohr**3)   (kbar) P=   
-23972.31

  total   stress  (Ry/bohr**3)

Re: [QE-users] convergence problem for a molecule

[Dr. K. C. Bhamu]

Dear Dr. Giuseppe
You suggestion worked for me.
 "occupations='smearing', smearing='gaussian', degauss=0.01,"
The structure even converged when I excluded the vdw_corr tag.

Thank you very much
Bhamu



On Tue, Jan 5, 2021 at 11:48 PM Giuseppe Mattioli <
giuseppe.matti...@ism.cnr.it> wrote:

>
> Dear K C Bhamu
> When you simulate molecules having a large amount of rotational
> degrees of freedom, I recommend to use first a tight-binding or
> empirical tool to explore configurations, to avoid high-energy
> structures. The following one is excellent, very easy to use and very
> fast to run.
>
> https://xtb-docs.readthedocs.io/en/latest/contents.html
>
> This said, your starting configuration was trapped in an unfortunate
> structure where two sp2 C atoms (numbers 33 and 35) were twisted
> instead of being planar. You probably removed two H atoms from sp3
> atoms without relaxing them. The following structure, simply optimized
> with a force-field, should not give problems (but I have not run the
> calculation...).
>
> 45
>  Energy:  52.7144978
> H  8.48608   10.45663   13.88529
> C 10.12285   10.35161   10.80715
> H  9.750819.36965   10.43974
> C 11.49997   10.08512   11.39597
> H 12.307569.85722   10.70499
> C 11.75878   10.11652   12.72470
> C 10.64679   10.32692   13.74405
> H 10.743179.58583   14.56637
> H 10.73789   11.33550   14.19281
> C  9.24848   10.13193   13.14479
> H  9.072919.05796   12.91129
> C  9.14194   10.92818   11.85742
> H  8.10293   10.88215   11.46867
> H  9.38712   11.98966   12.08748
> C  8.94637   11.522018.84268
> C 10.25893   11.302879.59702
> H  9.13189   12.174917.96386
> H  8.19218   12.022979.48301
> H  8.54193   10.551558.48460
> H 10.65844   12.286369.92936
> H 10.98302   10.862138.87653
> C 13.174409.88279   13.22285
> H 13.118889.04537   13.95078
> H 13.837079.54798   12.39520
> C 15.69736   11.92481   15.44478
> H 16.74498   11.70891   15.74860
> H 15.07047   11.97162   16.36387
> C 15.58617   13.25420   14.70482
> H 16.14427   13.14997   13.74597
> C 14.09237   13.52300   14.41126
> H 14.03472   14.35009   13.67327
> H 13.54419   13.83190   15.32752
> C 13.36446   12.32498   13.84523
> C 13.87547   11.06693   13.87464
> C 15.21374   10.78810   14.53332
> H 15.142949.87981   15.16991
> H 15.94984   10.58575   13.72543
> C 16.23591   15.73576   14.79615
> C 16.23058   14.39236   15.52642
> H 16.75074   16.49369   15.42343
> H 15.20340   16.09456   14.60831
> H 16.77780   15.64679   13.83071
> H 15.70219   14.50766   16.49821
> H 17.28870   14.12285   15.73764
> H 12.40535   12.52093   13.38556
>
> Finally,
>
> >   occupations='smearing',
> >   smearing='mv',
> >   degauss=0.005d0,
>
> This is just a fine way for me to calculate a bunch of unoccupied
> molecular orbitals, but there is no need to use 'mv', which is for
> metals and less stable than 'gaussian', suitable for an "insulator"
> such as your molecule. I would use instead
>
>  occupations='smearing', smearing='gaussian', degauss=0.01,
>
> HTH
> Giuseppe
>
>
> Quoting "Dr. K. C. Bhamu" :
>
> > Dear QE Users
> > I wish you all a very happy new year 2021!
> >
> > I am running a molecule  with QE_6.6  but facing a convergence problem.
> > I tried with and without 'local-TF' and both the options are not working.
> >
> > Could someone please have a look and suggest to me any solution?
> >
> >
> > &CONTROL
> >  calculation = 'relax'
> > restart_mode = 'from_scratch'
> >   outdir = './tmp'
> >   pseudo_dir = '/home/kcbhamu/PPs'
> >   prefix = 'pwscf'
> > ! disk_io = 'none'
> >verbosity = 'default'
> >etot_conv_thr = 0.0001
> >forc_conv_thr = 0.001
> >nstep = 400
> >  tstress = .true.
> >  tprnfor = .true.
> >  /
> >
> > &SYSTEM
> >   ibrav=1,
> >   celldm(1)=47.2431531141d0,
> >   nat=45,
> >   ntyp=2,
> >   ecutwfc=65,
> >   ecutrho=650,
> >   occupations='smearing',
> >   smearing='mv',
> >   degauss=0.005d0,
> >  vdw_corr = 'DFT-D3'
> >  assume_isolated='mt'
> > /
> >
> > &ELECTRONS
> > electron_maxstep=999
> >   co

Re: [QE-users] convergence problem for a molecule

[Dr. K. C. Bhamu]

Dear Dr. Giuseppe

Thank you very much for the detailed information.

Yes, I removed 4 H-atoms (two hydrogen molecules) not  2 (-1H2).
I am trying for liberation of different H-atoms and with this particular
configurations the structure didn't converge.

I will check it out with your suggestions.

Thank you very much
Bhamu

On Wed, Jan 6, 2021, 03:18 Giuseppe Mattioli 
wrote:

>
> Dear K C Bhamu
> When you simulate molecules having a large amount of rotational
> degrees of freedom, I recommend to use first a tight-binding or
> empirical tool to explore configurations, to avoid high-energy
> structures. The following one is excellent, very easy to use and very
> fast to run.
>
> https://xtb-docs.readthedocs.io/en/latest/contents.html
>
> This said, your starting configuration was trapped in an unfortunate
> structure where two sp2 C atoms (numbers 33 and 35) were twisted
> instead of being planar. You probably removed two H atoms from sp3
> atoms without relaxing them. The following structure, simply optimized
> with a force-field, should not give problems (but I have not run the
> calculation...).
>
> 45
>  Energy:  52.7144978
> H  8.48608   10.45663   13.88529
> C 10.12285   10.35161   10.80715
> H  9.750819.36965   10.43974
> C 11.49997   10.08512   11.39597
> H 12.307569.85722   10.70499
> C 11.75878   10.11652   12.72470
> C 10.64679   10.32692   13.74405
> H 10.743179.58583   14.56637
> H 10.73789   11.33550   14.19281
> C  9.24848   10.13193   13.14479
> H  9.072919.05796   12.91129
> C  9.14194   10.92818   11.85742
> H  8.10293   10.88215   11.46867
> H  9.38712   11.98966   12.08748
> C  8.94637   11.522018.84268
> C 10.25893   11.302879.59702
> H  9.13189   12.174917.96386
> H  8.19218   12.022979.48301
> H  8.54193   10.551558.48460
> H 10.65844   12.286369.92936
> H 10.98302   10.862138.87653
> C 13.174409.88279   13.22285
> H 13.118889.04537   13.95078
> H 13.837079.54798   12.39520
> C 15.69736   11.92481   15.44478
> H 16.74498   11.70891   15.74860
> H 15.07047   11.97162   16.36387
> C 15.58617   13.25420   14.70482
> H 16.14427   13.14997   13.74597
> C 14.09237   13.52300   14.41126
> H 14.03472   14.35009   13.67327
> H 13.54419   13.83190   15.32752
> C 13.36446   12.32498   13.84523
> C 13.87547   11.06693   13.87464
> C 15.21374   10.78810   14.53332
> H 15.142949.87981   15.16991
> H 15.94984   10.58575   13.72543
> C 16.23591   15.73576   14.79615
> C 16.23058   14.39236   15.52642
> H 16.75074   16.49369   15.42343
> H 15.20340   16.09456   14.60831
> H 16.77780   15.64679   13.83071
> H 15.70219   14.50766   16.49821
> H 17.28870   14.12285   15.73764
> H 12.40535   12.52093   13.38556
>
> Finally,
>
> >   occupations='smearing',
> >   smearing='mv',
> >   degauss=0.005d0,
>
> This is just a fine way for me to calculate a bunch of unoccupied
> molecular orbitals, but there is no need to use 'mv', which is for
> metals and less stable than 'gaussian', suitable for an "insulator"
> such as your molecule. I would use instead
>
>  occupations='smearing', smearing='gaussian', degauss=0.01,
>
> HTH
> Giuseppe
>
>
> Quoting "Dr. K. C. Bhamu" :
>
> > Dear QE Users
> > I wish you all a very happy new year 2021!
> >
> > I am running a molecule  with QE_6.6  but facing a convergence problem.
> > I tried with and without 'local-TF' and both the options are not working.
> >
> > Could someone please have a look and suggest to me any solution?
> >
> >
> > &CONTROL
> >  calculation = 'relax'
> > restart_mode = 'from_scratch'
> >   outdir = './tmp'
> >   pseudo_dir = '/home/kcbhamu/PPs'
> >   prefix = 'pwscf'
> > ! disk_io = 'none'
> >verbosity = 'default'
> >etot_conv_thr = 0.0001
> >forc_conv_thr = 0.001
> >nstep = 400
> >  tstress = .true.
> >  tprnfor = .true.
> >  /
> >
> > &SYSTEM
> >   ibrav=1,
> >   celldm(1)=47.2431531141d0,
> >   nat=45,
> >   ntyp=2,
> >   ecutwfc=65,
> >   ecutrho=650,
> >   occupations='smearing',
> >   smearing='mv',
> >   degauss=0.005d0,
> >  vdw_corr = 'DFT-D3'
>

Re: [QE-users] convergence problem for a molecule

[Giuseppe Mattioli]

Dear K C Bhamu
When you simulate molecules having a large amount of rotational  
degrees of freedom, I recommend to use first a tight-binding or  
empirical tool to explore configurations, to avoid high-energy  
structures. The following one is excellent, very easy to use and very  
fast to run.


https://xtb-docs.readthedocs.io/en/latest/contents.html

This said, your starting configuration was trapped in an unfortunate  
structure where two sp2 C atoms (numbers 33 and 35) were twisted  
instead of being planar. You probably removed two H atoms from sp3  
atoms without relaxing them. The following structure, simply optimized  
with a force-field, should not give problems (but I have not run the  
calculation...).


45
Energy:  52.7144978
H  8.48608   10.45663   13.88529
C 10.12285   10.35161   10.80715
H  9.750819.36965   10.43974
C 11.49997   10.08512   11.39597
H 12.307569.85722   10.70499
C 11.75878   10.11652   12.72470
C 10.64679   10.32692   13.74405
H 10.743179.58583   14.56637
H 10.73789   11.33550   14.19281
C  9.24848   10.13193   13.14479
H  9.072919.05796   12.91129
C  9.14194   10.92818   11.85742
H  8.10293   10.88215   11.46867
H  9.38712   11.98966   12.08748
C  8.94637   11.522018.84268
C 10.25893   11.302879.59702
H  9.13189   12.174917.96386
H  8.19218   12.022979.48301
H  8.54193   10.551558.48460
H 10.65844   12.286369.92936
H 10.98302   10.862138.87653
C 13.174409.88279   13.22285
H 13.118889.04537   13.95078
H 13.837079.54798   12.39520
C 15.69736   11.92481   15.44478
H 16.74498   11.70891   15.74860
H 15.07047   11.97162   16.36387
C 15.58617   13.25420   14.70482
H 16.14427   13.14997   13.74597
C 14.09237   13.52300   14.41126
H 14.03472   14.35009   13.67327
H 13.54419   13.83190   15.32752
C 13.36446   12.32498   13.84523
C 13.87547   11.06693   13.87464
C 15.21374   10.78810   14.53332
H 15.142949.87981   15.16991
H 15.94984   10.58575   13.72543
C 16.23591   15.73576   14.79615
C 16.23058   14.39236   15.52642
H 16.75074   16.49369   15.42343
H 15.20340   16.09456   14.60831
H 16.77780   15.64679   13.83071
H 15.70219   14.50766   16.49821
H 17.28870   14.12285   15.73764
H 12.40535   12.52093   13.38556

Finally,


  occupations='smearing',
  smearing='mv',
  degauss=0.005d0,


This is just a fine way for me to calculate a bunch of unoccupied  
molecular orbitals, but there is no need to use 'mv', which is for  
metals and less stable than 'gaussian', suitable for an "insulator"  
such as your molecule. I would use instead


occupations='smearing', smearing='gaussian', degauss=0.01,

HTH
Giuseppe


Quoting "Dr. K. C. Bhamu" :


Dear QE Users
I wish you all a very happy new year 2021!

I am running a molecule  with QE_6.6  but facing a convergence problem.
I tried with and without 'local-TF' and both the options are not working.

Could someone please have a look and suggest to me any solution?


&CONTROL
 calculation = 'relax'
restart_mode = 'from_scratch'
  outdir = './tmp'
  pseudo_dir = '/home/kcbhamu/PPs'
  prefix = 'pwscf'
! disk_io = 'none'
   verbosity = 'default'
   etot_conv_thr = 0.0001
   forc_conv_thr = 0.001
   nstep = 400
 tstress = .true.
 tprnfor = .true.
 /

&SYSTEM
  ibrav=1,
  celldm(1)=47.2431531141d0,
  nat=45,
  ntyp=2,
  ecutwfc=65,
  ecutrho=650,
  occupations='smearing',
  smearing='mv',
  degauss=0.005d0,
 vdw_corr = 'DFT-D3'
 assume_isolated='mt'
/

&ELECTRONS
electron_maxstep=999
  conv_thr=1d-06,
  mixing_beta=0.2,
mixing_mode='local-TF'

 /
&IONS
ion_dynamics = 'bfgs'
 /

ATOMIC_SPECIES
C   12.010700  C.pbe-n-rrkjus_psl.1.0.0.UPF
H1.007900  H.pbe-rrkjus_psl.1.0.0.UPF


ATOMIC_POSITIONS {crystal}
   H   0.3386670148d0   0.4101931225d0   0.5567254731d0
   C   0.4036222773d0   0.4149138472d0   0.4333448459d0
   H   0.3896346255d0   0.3765041141d0   0.4161167921d0
   C   0.4581434036d0   0.4058061800d0   0.4574431361d0
   H   0.4912475090d0   0.4017946150d0   0.4290030859d0
   C   0.469124d0   0.4031817060d0   0.5099401207

Re: [QE-users] convergence problem for a molecule

[Ilya Ryabinkin]

> occupations='smearing'

Unless your molecule is open-shell or has a tiny HOMO-LUMO gap you must use
occupations='fixed' as it is an insulator.


Ilya Ryabinkin, Senior Research Scientist,
OTI Lumionics Inc, Toronto, ON, CANADA


On Mon, Jan 4, 2021 at 11:41 PM Dr. K. C. Bhamu  wrote:

> Dear QE Users
> I wish you all a very happy new year 2021!
>
> I am running a molecule  with QE_6.6  but facing a convergence problem.
> I tried with and without 'local-TF' and both the options are not working.
>
> Could someone please have a look and suggest to me any solution?
>
>
> &CONTROL
>  calculation = 'relax'
> restart_mode = 'from_scratch'
>   outdir = './tmp'
>   pseudo_dir = '/home/kcbhamu/PPs'
>   prefix = 'pwscf'
> ! disk_io = 'none'
>verbosity = 'default'
>etot_conv_thr = 0.0001
>forc_conv_thr = 0.001
>nstep = 400
>  tstress = .true.
>  tprnfor = .true.
>  /
>
> &SYSTEM
>   ibrav=1,
>   celldm(1)=47.2431531141d0,
>   nat=45,
>   ntyp=2,
>   ecutwfc=65,
>   ecutrho=650,
>   occupations='smearing',
>   smearing='mv',
>   degauss=0.005d0,
>  vdw_corr = 'DFT-D3'
>  assume_isolated='mt'
> /
>
> &ELECTRONS
> electron_maxstep=999
>   conv_thr=1d-06,
>   mixing_beta=0.2,
> mixing_mode='local-TF'
>
>  /
> &IONS
> ion_dynamics = 'bfgs'
>  /
>
> ATOMIC_SPECIES
> C   12.010700  C.pbe-n-rrkjus_psl.1.0.0.UPF
> H1.007900  H.pbe-rrkjus_psl.1.0.0.UPF
>
>
> ATOMIC_POSITIONS {crystal}
>H   0.3386670148d0   0.4101931225d0   0.5567254731d0
>C   0.4036222773d0   0.4149138472d0   0.4333448459d0
>H   0.3896346255d0   0.3765041141d0   0.4161167921d0
>C   0.4581434036d0   0.4058061800d0   0.4574431361d0
>H   0.4912475090d0   0.4017946150d0   0.4290030859d0
>C   0.469124d0   0.4031817060d0   0.5099401207d0
>C   0.4253264110d0   0.4071145213d0   0.5513729998d0
>H   0.4327529164d0   0.3774401630d0   0.5831675023d0
>H   0.4276381009d0   0.4464313224d0   0.5714430496d0
>C   0.3695729050d0   0.3993621172d0   0.5273547231d0
>H   0.3636345597d0   0.3567170026d0   0.5178739313d0
>C   0.3632663685d0   0.4323236400d0   0.4762330101d0
>H   0.3222111650d0   0.4290965819d0   0.4608472936d0
>H   0.3700270318d0   0.4749720278d0   0.4855397879d0
>C   0.3550607872d0   0.4623307485d0   0.3556503474d0
>C   0.4072533598d0   0.4549686753d0   0.3866434814d0
>H   0.3606425820d0   0.4892876373d0   0.3214193048d0
>H   0.3233410756d0   0.4794322728d0   0.3807732671d0
>H   0.3403880199d0   0.4238800875d0   0.3400782741d0
>H   0.4209431037d0   0.4937648655d0   0.4025522295d0
>H   0.4387880407d0   0.4413449118d0   0.3590270889d0
>C   0.5253811195d0   0.3963553146d0   0.5303629030d0
>H   0.5275121376d0   0.3597814346d0   0.5550954410d0
>H   0.5527498198d0   0.3902494747d0   0.4963382387d0
>C   0.6241002137d0   0.4781543529d0   0.6196978697d0
>H   0.6647510385d0   0.4689076884d0   0.6339462788d0
>H   0.5991190333d0   0.4830564471d0   0.6558173241d0
>C   0.6245138950d0   0.5312336801d0   0.5887880064d0
>H   0.6519223460d0   0.5264394769d0   0.5543229817d0
>C   0.5684449407d0   0.5426728657d0   0.566474d0
>H   0.5687315910d0   0.5794127480d0   0.5422455469d0
>H   0.5411292134d0   0.5502889434d0   0.6003493599d0
>C   0.5467291274d0   0.4961698023d0   0.5329872592d0
>H   0.5063039439d0   0.5054115901d0   0.5182523433d0
>C   0.5462494021d0   0.4434602904d0   0.5642948220d0
>C   0.6023141698d0   0.4317080266d0   0.5862549648d0
>H   0.6016470576d0   0.3946830496d0   0.6101287345d0
>H   0.6295099445d0   0.4241153738d0   0.5522682608d0
>C   0.6550325759d0   0.6297412310d0   0.5941577656d0
>C   0.6461033707d0   0.5769127641d0   0.6236837684d0
>H   0.6727321964d0   0.6599556430d0   0.6206848621d0
>H   0.6175101186d0   0.6464185973d0   0.5785534114d0
>H   0.6823409744d0   0.6243625417d0   0.5600843513d0
>H   0.6183422352d0   0.5832463756d0   0.6574159578d0
>H   0.6841825362d0   0.5638719462d0   0.6416905666d0
>
> K_POINTS (gamma)
>
>
>
> Thank you very much
> K C Bhamu
> University of Ulsan
> ROK
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] convergence problem

[Nicola Marzari]

This:
https://www.materialscloud.org/work/tools/qeinputgenerator

and reducing the mixing

On 30/11/2020 21:42, Sohail Ahmad via users wrote:

Dear QE users,
Please have a look at the scf file and suggest measures so as it could get 
converge

&control
   calculation = 'scf',
   restart_mode = 'from_scratch',
   prefix = 'NiCrSi',
   pseudo_dir = '/home/sohail/pseudo',
   outdir = './OUT',
/
&system
  ibrav = 2, a = 19.4833805946, b = 19.4833805946, c = 19.4833805946, cosAB = 
0.0, cosBC = 0.0, cosAC = 0.0,
   nat = 3, ntyp = 3,
   ecutwfc = 75,
   ecutrho = 300,
   nbnd = 25,
   occupations = 'smearing', smearing = 'gaussian', degauss = 0.001,
/
&electrons
   mixing_beta = 0.3,
   conv_thr = 1.0d-9,
   electron_maxstep = 999,
/
ATOMIC_SPECIES
Cr  51.99  Cr.pbe-sp-van.UPF
Si  28.08  Si.pbe-n-van.UPF
Ni  58.69  Ni.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS  {alat}
Cr   0.  0.  0.
Si   0.5000  0.5000  0.5000
Ni   0.2500  0.2500  0.2500
K_POINTS AUTOMATIC
16 16 16 0 0 0




-

Sohail Ahmad

Department of Physics

King Khalid University

Saudi Arabia



___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users



___
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users mailing list users@lists.quantum-espresso.org
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Re: [QE-users] Convergence Problem

[Nicola Marzari]

On 03/02/2019 00:46, Paolo Costa wrote:

Dear Paolo and Pascal,



Dear Paolo,


in passing, do note that a smearing of 0.1 Ry will help the code
to converge, but is equivalent to a temperature of ~15000 K. At this
temperature, the electrons will want to expand, and the cluster will
expand, since it's free to do so (would be slightly different for a bulk
at fixed volume) - so you get a converged result, but not to the correct 
solution.


The correct solution would be in the limit of zero smearing - I would 
stay around 0.01 Ry with gaussian, and maybe double that with 
Methfessel-Paxton or cold smearing.


nicola



thanks a lot! the optimization worked out.
Here the input file I used:

&CONTROL
      calculation   = "relax"
prefix ='PdNP_85_LDA_repeated'
     forc_conv_thr =  1.0e-04
     max_seconds   =  1.34369e+14
     nstep         = 400
     pseudo_dir    = "/home/pcosta/pseudo"
verbosity     ='high'
disk_io ='none'
     tprnfor       = .TRUE.
     tstress       = .TRUE.
/

&SYSTEM
     a     =  3.5e+01
     degauss                   =  0.10
     ecutrho                   =  1.33000e+02
     ecutwfc                   =  3.2000e+01
     lda_plus_u                = .FALSE.
     ibrav                     = 1
     nat                       = 85
     nspin                     = 1
     ntyp                      = 1
     occupations               = "smearing"
     smearing                  = "gaussian"
     starting_magnetization(1) =  2.0e-01
     vdw_corr                  = 'grimme-d3'
/

&ELECTRONS
     conv_thr         =  1.0e-06
     diagonalization  = "david"
     mixing_beta      = 0.2
     electron_maxstep = 250
     startingpot      = "atomic"
     startingwfc      = "atomic+random"
/

&IONS
     ion_dynamics = "bfgs"
trust_radius_min=1e-5
/

K_POINTS {gamma}

ATOMIC_SPECIES
Pd    106.42000  Pd.pz-n-kjpaw_psl.0.2.2.UPF

ATOMIC_POSITIONS {angstrom}
Pd      15.651285575  15.839374147  18.141807297
Pd      13.679056221  15.884950248  16.365856521
Pd      15.268237302  16.891958404  14.493223618
Pd      17.301218578  16.863360888  16.267767127
Pd      18.952157486  17.887594602  14.394258626
Pd      19.333870884  16.834272033  18.042753506
Pd      20.924289227  17.841280514  16.170670472
Pd      17.677693493  15.827324971  19.857009409
Pd      16.925472930  17.898755823  12.680268897
Pd      18.601786362  18.902020156  10.887397463
Pd      20.549619421  18.876757822  12.582398423
Pd      22.491344678  18.847147992  14.284321610
Pd      19.717617469  15.826169876  21.549335603
Pd      21.299858715  16.804885871  19.759553610
Pd      22.875614738  17.784234547  17.964625795
Pd      24.335776502  18.761121932  16.080607063
Pd      11.726854806  15.940763191  14.573056501
Pd      13.301987076  16.920472702  12.777222925
Pd      14.884747364  17.899511731  10.987571218
Pd      16.572146513  18.872214097   9.301472338
Pd      10.267968628  14.964129845  16.458234547
Pd      12.113133781  14.879139102  18.254145743
Pd      14.055309645  14.850061457  19.954611618
Pd      16.002439732  14.824519081  21.649266248
Pd      18.031246953  14.853271531  23.236256975
Pd      14.529736800  19.233797150  13.238919886
Pd      16.278553919  20.181160843  11.53883
Pd      18.351036459  20.265548998  13.135708442
Pd      16.649456198  19.155047142  15.001250246
Pd      18.682445457  19.126118294  16.775948752
Pd      14.999088803  18.131301175  16.874846070
Pd      17.031810590  18.102154792  18.649842313
Pd      12.930989911  18.242545125  15.054042319
Pd      20.319881420  20.237448837  14.855372742
Pd      22.218399030  20.096652149  16.687364303
Pd      20.715373290  19.144927271  18.639274762
Pd      19.116272595  18.153794322  20.454284373
Pd      11.455176687  17.190750201  16.975857705
Pd      13.328124264  17.151051999  18.837421635
Pd      15.297192647  17.123309857  20.556324308
Pd      17.394693643  17.106786889  22.161805340
Pd      14.284585932  13.488967167  17.681441465
Pd      12.385442330  13.629025211  15.851198256
Pd      13.887343396  14.580448662  13.897518093
Pd      15.920952882  14.600458991  15.759545830
Pd      17.571054017  15.624339456  13.886162858
Pd      17.953445344  14.571551624  17.534658103
Pd      19.603766010  15.595538542  15.660368741
Pd      16.253646252  13.460748816  19.400529683
Pd      15.485853950  15.572066359  12.082392617
Pd      17.208242311  16.619537138  10.37595
Pd      19.306484240  16.603833352  11.980031507
Pd      21.275496050  16.575698903  13.698639890
Pd      18.325532455  13.543840335  21.037008568
Pd      20.073073192  14.491767501  19.297173959
Pd      21.671281215  15.483425835  17.481917148
Pd      23.148188056  16.534682525  15.561081812
Pd      17.832346678  14.425101128  11.582975732
Pd      16.118155202  13.351650053  13.308870817
Pd      14.586297993  12.412028179  15.268992287
Pd      18.208467162  13.390560809  15.170608536
Pd      16.515408062  12.261058334  17.092807469
Pd      19.937609884  14.383750261 

Re: [QE-users] Convergence Problem

[Paolo Costa]

Dear Paolo and Pascal,

thanks a lot! the optimization worked out.
Here the input file I used:

&CONTROL
 calculation   = "relax"
prefix ='PdNP_85_LDA_repeated'
forc_conv_thr =  1.0e-04
max_seconds   =  1.34369e+14
nstep = 400
pseudo_dir= "/home/pcosta/pseudo"
verbosity ='high'
disk_io ='none'
tprnfor   = .TRUE.
tstress   = .TRUE.
/

&SYSTEM
a =  3.5e+01
degauss   =  0.10
ecutrho   =  1.33000e+02
ecutwfc   =  3.2000e+01
lda_plus_u= .FALSE.
ibrav = 1
nat   = 85
nspin = 1
ntyp  = 1
occupations   = "smearing"
smearing  = "gaussian"
starting_magnetization(1) =  2.0e-01
vdw_corr  = 'grimme-d3'
/

&ELECTRONS
conv_thr =  1.0e-06
diagonalization  = "david"
mixing_beta  = 0.2
electron_maxstep = 250
startingpot  = "atomic"
startingwfc  = "atomic+random"
/

&IONS
ion_dynamics = "bfgs"
trust_radius_min=1e-5
/

K_POINTS {gamma}

ATOMIC_SPECIES
Pd106.42000  Pd.pz-n-kjpaw_psl.0.2.2.UPF

ATOMIC_POSITIONS {angstrom}
Pd  15.651285575  15.839374147  18.141807297
Pd  13.679056221  15.884950248  16.365856521
Pd  15.268237302  16.891958404  14.493223618
Pd  17.301218578  16.863360888  16.267767127
Pd  18.952157486  17.887594602  14.394258626
Pd  19.333870884  16.834272033  18.042753506
Pd  20.924289227  17.841280514  16.170670472
Pd  17.677693493  15.827324971  19.857009409
Pd  16.925472930  17.898755823  12.680268897
Pd  18.601786362  18.902020156  10.887397463
Pd  20.549619421  18.876757822  12.582398423
Pd  22.491344678  18.847147992  14.284321610
Pd  19.717617469  15.826169876  21.549335603
Pd  21.299858715  16.804885871  19.759553610
Pd  22.875614738  17.784234547  17.964625795
Pd  24.335776502  18.761121932  16.080607063
Pd  11.726854806  15.940763191  14.573056501
Pd  13.301987076  16.920472702  12.777222925
Pd  14.884747364  17.899511731  10.987571218
Pd  16.572146513  18.872214097   9.301472338
Pd  10.267968628  14.964129845  16.458234547
Pd  12.113133781  14.879139102  18.254145743
Pd  14.055309645  14.850061457  19.954611618
Pd  16.002439732  14.824519081  21.649266248
Pd  18.031246953  14.853271531  23.236256975
Pd  14.529736800  19.233797150  13.238919886
Pd  16.278553919  20.181160843  11.53883
Pd  18.351036459  20.265548998  13.135708442
Pd  16.649456198  19.155047142  15.001250246
Pd  18.682445457  19.126118294  16.775948752
Pd  14.999088803  18.131301175  16.874846070
Pd  17.031810590  18.102154792  18.649842313
Pd  12.930989911  18.242545125  15.054042319
Pd  20.319881420  20.237448837  14.855372742
Pd  22.218399030  20.096652149  16.687364303
Pd  20.715373290  19.144927271  18.639274762
Pd  19.116272595  18.153794322  20.454284373
Pd  11.455176687  17.190750201  16.975857705
Pd  13.328124264  17.151051999  18.837421635
Pd  15.297192647  17.123309857  20.556324308
Pd  17.394693643  17.106786889  22.161805340
Pd  14.284585932  13.488967167  17.681441465
Pd  12.385442330  13.629025211  15.851198256
Pd  13.887343396  14.580448662  13.897518093
Pd  15.920952882  14.600458991  15.759545830
Pd  17.571054017  15.624339456  13.886162858
Pd  17.953445344  14.571551624  17.534658103
Pd  19.603766010  15.595538542  15.660368741
Pd  16.253646252  13.460748816  19.400529683
Pd  15.485853950  15.572066359  12.082392617
Pd  17.208242311  16.619537138  10.37595
Pd  19.306484240  16.603833352  11.980031507
Pd  21.275496050  16.575698903  13.698639890
Pd  18.325532455  13.543840335  21.037008568
Pd  20.073073192  14.491767501  19.297173959
Pd  21.671281215  15.483425835  17.481917148
Pd  23.148188056  16.534682525  15.561081812
Pd  17.832346678  14.425101128  11.582975732
Pd  16.118155202  13.351650053  13.308870817
Pd  14.586297993  12.412028179  15.268992287
Pd  18.208467162  13.390560809  15.170608536
Pd  16.515408062  12.261058334  17.092807469
Pd  19.937609884  14.383750261  13.206042500
Pd  21.831454723  14.368420869  15.072970864
Pd  20.334156588  13.292706454  16.989320572
Pd  18.585153218  12.354702233  18.759817502
Pd  12.771610446  19.357929230  17.462453513
Pd  14.268072486  20.434374744  15.545717088
Pd  16.018744682  21.370926424  13.775986473
Pd  16.394322083  20.335905860  17.364206491
Pd  18.088791181  21.466118339  15.442640764
Pd  14.665078474  19.342774246  19.328864992
Pd  16.769990839  19.301584943  20.953296318
Pd  18.484679771  20.373966817  19.226470308
Pd  20.017520681  21.314373913  17.267945737
Pd  18.456350644  12.234806438  12.798131152
Pd

Re: [QE-users] Convergence Problem

[Paolo Costa]

Dear Paolo and Pascal,

thanks a lot for your advices.
I will let you know if it worked.

Paolo

Il giorno sab 2 feb 2019 alle ore 07:59 Paolo Giannozzi <
p.gianno...@gmail.com> ha scritto:

> I would also decrease nstep: if something does not converge in a hundred
> steps or so, it will never converge.
>
> This kind of behavior typically indicates that there is a mismatch between
> the forces and the energy (that is: the forces are not exactly the gradient
> of the energy). The Tkatchenko-Scheffler method seems to have a similar
> problem (see Issue #88: https://gitlab.com/QEF/q-e/issues/88). I would
> first of all check whether DFT-D3 has a similar problem as well (e.g. by
> removing it, or  replacing it with DFT-D).
>
> Possible solutions:
>
> - find the origin of the mentioned discrepancy (good luck)
> - increase convergence thresholds (it is likely that the code is
> oscillating between two almost equal configurations)
> - use a minimization algorithm based on energies only, or (more likely) on
> forces only, such as damped dynamics
>
> Paolo
>
> On Sat, Feb 2, 2019 at 9:53 AM pboulet  wrote:
>
>> Hello,
>>
>> I would try to increase a little degauss, e.g. to 0.05.
>> I would also decrease electron_maxstep to 250. It will change nothing to
>> the convergence, but at least if it fails you will have gain time!
>>
>> HTH
>>
>> Pascal Boulet
>> —
>> *Professor in computational chemistry - DEPARTMENT OF CHEMISTRY*
>> Director of the Madirel laboratory
>> Aix-Marseille University - Avenue Escadrille Normandie Niemen - F-13013
>> Marseille - FRANCE
>> Tél: +33(0)4 13 55 18 19 - Fax : +33(0)4 13 55 18 50
>> Email : pascal.bou...@univ-amu.fr
>>
>>
>>
>>
>> Le 2 févr. 2019 à 01:47, Paolo Costa  a écrit :
>>
>> Dear QE users,
>>
>> I am trying to optimize a cluster containing 85 palladium atoms.
>> However it seems that the calculation enters in a loop and it does not
>> converge, here the energy for each cycle:
>> !total energy  =  -27326.55422382 Ry
>> !total energy  =  -27327.06749227 Ry
>> !total energy  =  -27327.44742387 Ry
>> !total energy  =  -27327.76043984 Ry
>> !total energy  =  -27327.83241782 Ry
>> !total energy  =  -27327.84760427 Ry
>> !total energy  =  -27327.85426380 Ry
>> !total energy  =  -27327.85726693 Ry
>> !total energy  =  -27327.85858776 Ry
>> !total energy  =  -27327.85958983 Ry
>> !total energy  =  -27327.86039255 Ry
>> !total energy  =  -27327.86087175 Ry
>> !total energy  =  -27327.86115383 Ry
>> !total energy  =  -27327.86135810 Ry
>> !total energy  =  -27327.86152017 Ry
>> !total energy  =  -27327.86162682 Ry
>> !total energy  =  -27327.86171309 Ry
>> !total energy  =  -27327.86180281 Ry
>> !total energy  =  -27327.86188529 Ry
>> !total energy  =  -27327.86193621 Ry
>> !total energy  =  -27327.86196966 Ry
>> !total energy  =  -27327.86200675 Ry
>> !total energy  =  -27327.86203109 Ry
>> !total energy  =  -27327.86205804 Ry
>> !total energy  =  -27327.86207529 Ry
>> !total energy  =  -27327.86209972 Ry
>> !total energy  =  -27327.86211808 Ry
>> !total energy  =  -27327.86212653 Ry
>> !total energy  =  -27327.86213274 Ry
>> !total energy  =  -27327.86213618 Ry
>> !total energy  =  -27327.86214367 Ry
>> !total energy  =  -27327.86214649 Ry
>> !total energy  =  -27327.86215043 Ry
>> !total energy  =  -27327.86214971 Ry
>> !total energy  =  -27327.86214997 Ry
>> !total energy  =  -27327.86215111 Ry
>> !total energy  =  -27327.86215060 Ry
>> !total energy  =  -27327.86215121 Ry
>> !total energy  =  -27327.86215071 Ry
>> !total energy  =  -27327.86215091 Ry
>> *!total energy  =  -27327.86215071 Ry*
>> *!total energy  =  -27327.86215074 Ry*
>> *!total energy  =  -27327.86215098 Ry*
>> *!total energy  =  -27327.86215071 Ry*
>> *!total energy  =  -27327.86215074 Ry*
>> *!total energy  =  -27327.86215098 Ry*
>> *!total energy  =  -27327.86215071 Ry*
>> *!total energy  =  -27327.86215074 Ry*
>> *!total energy  =  -27327.86215098 Ry*
>> *!total energy  =  -27327.86215071 Ry*
>> *!total energy  =  -27327.86215074 Ry*
>> *!total energy  =  -27327.86215098 Ry*
>> *!total energy  =  -27327.86215071 Ry*
>> *!total energy  =  -27327.86215074 Ry*
>> *!  

Re: [QE-users] Convergence Problem

[Paolo Giannozzi]

I would also decrease nstep: if something does not converge in a hundred
steps or so, it will never converge.

This kind of behavior typically indicates that there is a mismatch between
the forces and the energy (that is: the forces are not exactly the gradient
of the energy). The Tkatchenko-Scheffler method seems to have a similar
problem (see Issue #88: https://gitlab.com/QEF/q-e/issues/88). I would
first of all check whether DFT-D3 has a similar problem as well (e.g. by
removing it, or  replacing it with DFT-D).

Possible solutions:

- find the origin of the mentioned discrepancy (good luck)
- increase convergence thresholds (it is likely that the code is
oscillating between two almost equal configurations)
- use a minimization algorithm based on energies only, or (more likely) on
forces only, such as damped dynamics

Paolo

On Sat, Feb 2, 2019 at 9:53 AM pboulet  wrote:

> Hello,
>
> I would try to increase a little degauss, e.g. to 0.05.
> I would also decrease electron_maxstep to 250. It will change nothing to
> the convergence, but at least if it fails you will have gain time!
>
> HTH
>
> Pascal Boulet
> —
> *Professor in computational chemistry - DEPARTMENT OF CHEMISTRY*
> Director of the Madirel laboratory
> Aix-Marseille University - Avenue Escadrille Normandie Niemen - F-13013
> Marseille - FRANCE
> Tél: +33(0)4 13 55 18 19 - Fax : +33(0)4 13 55 18 50
> Email : pascal.bou...@univ-amu.fr
>
>
>
>
> Le 2 févr. 2019 à 01:47, Paolo Costa  a écrit :
>
> Dear QE users,
>
> I am trying to optimize a cluster containing 85 palladium atoms.
> However it seems that the calculation enters in a loop and it does not
> converge, here the energy for each cycle:
> !total energy  =  -27326.55422382 Ry
> !total energy  =  -27327.06749227 Ry
> !total energy  =  -27327.44742387 Ry
> !total energy  =  -27327.76043984 Ry
> !total energy  =  -27327.83241782 Ry
> !total energy  =  -27327.84760427 Ry
> !total energy  =  -27327.85426380 Ry
> !total energy  =  -27327.85726693 Ry
> !total energy  =  -27327.85858776 Ry
> !total energy  =  -27327.85958983 Ry
> !total energy  =  -27327.86039255 Ry
> !total energy  =  -27327.86087175 Ry
> !total energy  =  -27327.86115383 Ry
> !total energy  =  -27327.86135810 Ry
> !total energy  =  -27327.86152017 Ry
> !total energy  =  -27327.86162682 Ry
> !total energy  =  -27327.86171309 Ry
> !total energy  =  -27327.86180281 Ry
> !total energy  =  -27327.86188529 Ry
> !total energy  =  -27327.86193621 Ry
> !total energy  =  -27327.86196966 Ry
> !total energy  =  -27327.86200675 Ry
> !total energy  =  -27327.86203109 Ry
> !total energy  =  -27327.86205804 Ry
> !total energy  =  -27327.86207529 Ry
> !total energy  =  -27327.86209972 Ry
> !total energy  =  -27327.86211808 Ry
> !total energy  =  -27327.86212653 Ry
> !total energy  =  -27327.86213274 Ry
> !total energy  =  -27327.86213618 Ry
> !total energy  =  -27327.86214367 Ry
> !total energy  =  -27327.86214649 Ry
> !total energy  =  -27327.86215043 Ry
> !total energy  =  -27327.86214971 Ry
> !total energy  =  -27327.86214997 Ry
> !total energy  =  -27327.86215111 Ry
> !total energy  =  -27327.86215060 Ry
> !total energy  =  -27327.86215121 Ry
> !total energy  =  -27327.86215071 Ry
> !total energy  =  -27327.86215091 Ry
> *!total energy  =  -27327.86215071 Ry*
> *!total energy  =  -27327.86215074 Ry*
> *!total energy  =  -27327.86215098 Ry*
> *!total energy  =  -27327.86215071 Ry*
> *!total energy  =  -27327.86215074 Ry*
> *!total energy  =  -27327.86215098 Ry*
> *!total energy  =  -27327.86215071 Ry*
> *!total energy  =  -27327.86215074 Ry*
> *!total energy  =  -27327.86215098 Ry*
> *!total energy  =  -27327.86215071 Ry*
> *!total energy  =  -27327.86215074 Ry*
> *!total energy  =  -27327.86215098 Ry*
> *!total energy  =  -27327.86215071 Ry*
> *!total energy  =  -27327.86215074 Ry*
> *!total energy  =  -27327.86215098 Ry*
> *!total energy  =  -27327.86215071 Ry*
> *!total energy  =  -27327.86215074 Ry*
> *!total energy  =  -27327.86215098 Ry*
> *!total energy  =  -27327.86215071 Ry*
> *!total energy

Re: [QE-users] Convergence Problem

[pboulet]

Hello,

I would try to increase a little degauss, e.g. to 0.05. 
I would also decrease electron_maxstep to 250. It will change nothing to the 
convergence, but at least if it fails you will have gain time!

HTH

Pascal Boulet
—
Professor in computational chemistry - DEPARTMENT OF CHEMISTRY
Director of the Madirel laboratory
Aix-Marseille University - Avenue Escadrille Normandie Niemen - F-13013 
Marseille - FRANCE
Tél: +33(0)4 13 55 18 19 - Fax : +33(0)4 13 55 18 50
Email : pascal.bou...@univ-amu.fr 




> Le 2 févr. 2019 à 01:47, Paolo Costa  a écrit :
> 
> Dear QE users,
> 
> I am trying to optimize a cluster containing 85 palladium atoms.
> However it seems that the calculation enters in a loop and it does not 
> converge, here the energy for each cycle:
> !total energy  =  -27326.55422382 Ry
> !total energy  =  -27327.06749227 Ry
> !total energy  =  -27327.44742387 Ry
> !total energy  =  -27327.76043984 Ry
> !total energy  =  -27327.83241782 Ry
> !total energy  =  -27327.84760427 Ry
> !total energy  =  -27327.85426380 Ry
> !total energy  =  -27327.85726693 Ry
> !total energy  =  -27327.85858776 Ry
> !total energy  =  -27327.85958983 Ry
> !total energy  =  -27327.86039255 Ry
> !total energy  =  -27327.86087175 Ry
> !total energy  =  -27327.86115383 Ry
> !total energy  =  -27327.86135810 Ry
> !total energy  =  -27327.86152017 Ry
> !total energy  =  -27327.86162682 Ry
> !total energy  =  -27327.86171309 Ry
> !total energy  =  -27327.86180281 Ry
> !total energy  =  -27327.86188529 Ry
> !total energy  =  -27327.86193621 Ry
> !total energy  =  -27327.86196966 Ry
> !total energy  =  -27327.86200675 Ry
> !total energy  =  -27327.86203109 Ry
> !total energy  =  -27327.86205804 Ry
> !total energy  =  -27327.86207529 Ry
> !total energy  =  -27327.86209972 Ry
> !total energy  =  -27327.86211808 Ry
> !total energy  =  -27327.86212653 Ry
> !total energy  =  -27327.86213274 Ry
> !total energy  =  -27327.86213618 Ry
> !total energy  =  -27327.86214367 Ry
> !total energy  =  -27327.86214649 Ry
> !total energy  =  -27327.86215043 Ry
> !total energy  =  -27327.86214971 Ry
> !total energy  =  -27327.86214997 Ry
> !total energy  =  -27327.86215111 Ry
> !total energy  =  -27327.86215060 Ry
> !total energy  =  -27327.86215121 Ry
> !total energy  =  -27327.86215071 Ry
> !total energy  =  -27327.86215091 Ry
> !total energy  =  -27327.86215071 Ry
> !total energy  =  -27327.86215074 Ry
> !total energy  =  -27327.86215098 Ry
> !total energy  =  -27327.86215071 Ry
> !total energy  =  -27327.86215074 Ry
> !total energy  =  -27327.86215098 Ry
> !total energy  =  -27327.86215071 Ry
> !total energy  =  -27327.86215074 Ry
> !total energy  =  -27327.86215098 Ry
> !total energy  =  -27327.86215071 Ry
> !total energy  =  -27327.86215074 Ry
> !total energy  =  -27327.86215098 Ry
> !total energy  =  -27327.86215071 Ry
> !total energy  =  -27327.86215074 Ry
> !total energy  =  -27327.86215098 Ry
> !total energy  =  -27327.86215071 Ry
> !total energy  =  -27327.86215074 Ry
> !total energy  =  -27327.86215098 Ry
> !total energy  =  -27327.86215071 Ry
> !total energy  =  -27327.86215074 Ry
> !total energy  =  -27327.86215098 Ry
> !total energy  =  -27327.86215071 Ry
> !total energy  =  -27327.86215074 Ry
> !total energy  =  -27327.86215098 Ry
> !total energy  =  -27327.86215071 Ry
> !total energy  =  -27327.86215074 Ry
> !total energy  =  -27327.86215098 Ry
> !total energy  =  -27327.86215071 Ry
> !total energy  =  -27327.86215074 Ry
> !total energy  =  -27327.86215098 Ry
> !total energy  =  -27327.86215071 Ry
> !total energy  =  -27327.86215074 Ry
> !total energy  =  -27327.86215098 Ry
> !total energy  =  -27327.86215071 Ry
> !total energy  =  -27327.86215074 Ry
> !total energy  =  -27327.86215098 Ry
> !total ener

Re: [QE-users] Convergence problem

[Yusuf Zuntu]

Hi, 
Link below might be relevant, check out.

http://www.democritos.it/pipermail/pw_forum/2009-December/015430.html


Yusuf Zuntu School of physics USM, Malaysia 

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Today's Topics:

  1. convergence problem (Sohail Ahmad)
  2. Re: convergence problem (Dr. Thomas Brumme)
  3. Re: convergence problem (Sohail Ahmad)
  4. Re: convergence problem (Dr. Thomas Brumme)


--

Message: 1
Date: Tue, 6 Mar 2018 14:44:52 + (UTC)
From: Sohail Ahmad 
To: "users@lists.quantum-espresso.org"
    
Subject: [QE-users] convergence problem
Message-ID: <50193026.8980199.1520347492...@mail.yahoo.com>
Content-Type: text/plain; charset="utf-8"

I wish to apply electric field in Z direction to bilayers but it didnot get 
converge aven after 5 dayswhile in case of monolayer its fine...
Please rectify the mistakes in the following 
input--
&control
?? calculation = 'relax',
?? restart_mode = 'from_scratch',
?? pseudo_dir= '/home/sohail/pseudo',
?? outdir='./OUT',
?? prefix='PdS2bAAel04',
? lelfield = .true.,
? gdir = 3,
? etot_conv_thr = 1.0d-5,
? forc_conv_thr = 1.0d-4,
/
&system
? ibrav = 4, a = 3.53, b = 3.53, c = 20.0, cosAB = -0.5, cosAC = 0.0, cosBC = 
0.0,
? nat = 6, ntyp = 2,
? ecutwfc = 80,
? ecutrho = 400,
? nbnd = 40,
? occupations = 'fixed',
/
?&electrons
? mixing_beta = 0.3,
? conv_thr = 1.0d-9,
? electron_maxstep = 900,
efield_cart(1) = 0.0d0,
efield_cart(2) = 0.0d0,
efield_cart(3) = 0.0108d0,
/
&ions
ion_dynamics = 'bfgs',
/
ATOMIC_SPECIES
Pd? 106.42? Pd.pbe-mt_fhi.UPF
S??? 32.06? S.pbe-mt_fhi.UPF
ATOMIC_POSITIONS? angstrom
Pd??? 0.??? 0.??? 0.
S 1.76627922??? 1.01975766??? 1.28191684
S 1.76627922?? -1.01975766?? -1.28191684
Pd??? 0.??? 0.??? 6.6000
S 1.76627922??? 1.01975766??? 7.88191684
S 1.76627922?? -1.01975766??? 5.31808316
K_POINTS AUTOMATIC
16 16? 4? 0? 0? 0
?- 
Dr. Sohail AhmadDepartment of PhysicsKing Khalid UniversityAbha, Saudi 
Arabia
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------

Message: 2
Date: Tue, 06 Mar 2018 16:10:58 +0100
From: "Dr. Thomas Brumme" 
To: Sohail Ahmad , Quantum Espresso users
    Forum 
Subject: Re: [QE-users] convergence problem
Message-ID:
    <20180306161058.horde.ggi26boyyrcwdc5-qxsn...@mail.uni-leipzig.de>
Content-Type: text/plain; charset=utf-8; format=flowed; DelSp=Yes

Dear Sohail,

bilayer PdS2 becomes metallic and thus you need to change from  
occupations='fixed' to 'smearing'...
See also:

http://onlinelibrary.wiley.com/doi/10.1002/anie.201309280/full

Regards

Thomas Brumme

Zitat von Sohail Ahmad :

> I wish to apply electric field in Z direction to bilayers but it  
> didnot get converge aven after 5 dayswhile in case of monolayer  
> its fine...
> Please rectify the mistakes in the following  
> input--
> &control
> ?? calculation = 'relax',
> ?? restart_mode = 'from_scratch',
> ?? pseudo_dir= '/home/sohail/pseudo',
> ?? outdir='./OUT',
> ?? prefix='PdS2bAAel04',
> ? lelfield = .true.,
> ? gdir = 3,
> ? etot_conv_thr = 1.0d-5,
> ? forc_conv_thr = 1.0d-4,
> /
> &system
> ? ibrav = 4, a = 3.53, b = 3.53, c = 20.0, cosAB = -0.5, cosAC =  
> 0.0, cosBC = 0.0,
> ? nat = 6, ntyp = 2,
> ? ecutwfc = 80,
> ? ecutrho = 400,
> ? nbnd = 40,
> ? occupations = 'fixed',
> /
> ?&electrons
> ? mixing_beta = 0.3,
> ? conv_thr = 1.0d-9,
> ? electron_maxstep = 900,
> efield_cart(1) = 0.0d0,
> efield_cart(2) = 0.0d0,
> efield_cart(3) = 0.0108d0,
> /
> &ions
> ion_dynamics = 'bfgs',
> /
> ATOMIC_SPECI

Re: [QE-users] convergence problem

[Dr. Thomas Brumme]

Well, the error says what's the problem... You can't use the option  
lefield for

a metallic system. Depending on what you want to investigate you can try with
the sawtooth approach using tefield/dipfield.

Regards

Thomas


Zitat von Sohail Ahmad :

Thanks Dr Thomas BrummeAs suggested,when i changed occuptaions =  
'fixed' to 'smearning'

it gives following error
 %%
 Error in routine iosys (1):
 Berry Phase/electric fields only for insulators!
 %%

&control
   calculation = 'relax',
   restart_mode = 'from_scratch',
   pseudo_dir= '/home/sohail/pseudo',
   outdir='./OUT',
   prefix='PdS2bAAel02',
  lelfield = .true.,
  gdir = 3,
  etot_conv_thr = 1.0d-5,
  forc_conv_thr = 1.0d-4,
/
&system
  ibrav = 4, a = 3.53, b = 3.53, c = 20.0, cosAB = -0.5, cosAC  
= 0.0, cosBC = 0.0,

  nat = 6, ntyp = 2,
  ecutwfc = 80,
  ecutrho = 400,
  nbnd = 40,
  occupations = 'smearing',smearing = 'gaussian', degauss = 0.001,
/
 &electrons
  mixing_beta = 0.3,
  conv_thr = 1.0d-9,
  electron_maxstep = 900,
efield_cart(1) = 0.0d0,
efield_cart(2) = 0.0d0,
efield_cart(3) = 0.0054d0,
/
&ions
ion_dynamics = 'bfgs',
/
ATOMIC_SPECIES
Pd  106.42  Pd.pbe-mt_fhi.UPF
S    32.06  S.pbe-mt_fhi.UPF
ATOMIC_POSITIONS  angstrom
Pd    0.     
0.    0.
S 1.76627922     
1.01975766    1.28191684
S 1.76627922    
-1.01975766   -1.28191684
Pd    0.     
0.    6.6000
S 1.76627922     
1.01975766    7.88191684
S 1.76627922    
-1.01975766    5.31808316

K_POINTS AUTOMATIC
12 12  4  0  0  0
 


On Tuesday, 6 March 2018 6:11 PM, Dr. Thomas Brumme  
 wrote:



 Dear Sohail,

bilayer PdS2 becomes metallic and thus you need to change from 
occupations='fixed' to 'smearing'...
See also:

http://onlinelibrary.wiley.com/doi/10.1002/anie.201309280/full

Regards

Thomas Brumme

Zitat von Sohail Ahmad :


I wish to apply electric field in Z direction to bilayers but it 
didnot get converge aven after 5 dayswhile in case of monolayer 
its fine...
Please rectify the mistakes in the following 
input--
&control
   calculation = 'relax',
   restart_mode = 'from_scratch',
   pseudo_dir= '/home/sohail/pseudo',
   outdir='./OUT',
   prefix='PdS2bAAel04',
  lelfield = .true.,
  gdir = 3,
  etot_conv_thr = 1.0d-5,
  forc_conv_thr = 1.0d-4,
/
&system
  ibrav = 4, a = 3.53, b = 3.53, c = 20.0, cosAB = -0.5, cosAC = 
0.0, cosBC = 0.0,
  nat = 6, ntyp = 2,
  ecutwfc = 80,
  ecutrho = 400,
  nbnd = 40,
  occupations = 'fixed',
/
 &electrons
  mixing_beta = 0.3,
  conv_thr = 1.0d-9,
  electron_maxstep = 900,
efield_cart(1) = 0.0d0,
efield_cart(2) = 0.0d0,
efield_cart(3) = 0.0108d0,
/
&ions
ion_dynamics = 'bfgs',
/
ATOMIC_SPECIES
Pd  106.42  Pd.pbe-mt_fhi.UPF
S    32.06  S.pbe-mt_fhi.UPF
ATOMIC_POSITIONS  angstrom
Pd    0.     
0.    0.
S 1.76627922     
1.01975766    1.28191684
S 1.76627922    
-1.01975766   -1.28191684
Pd    0.     
0.    6.6000
S 1.76627922     
1.01975766    7.88191684
S 1.76627922    
-1.01975766    5.31808316

K_POINTS AUTOMATIC
16 16  4  0  0  0
 -
Dr. Sohail AhmadDepartment of PhysicsKing Khalid UniversityAbha, 
Saudi 
Arabia


--
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig

Tel:  +49 (0)341 97 36456

email: thomas.bru...@uni-leipzig.de




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Re: [QE-users] convergence problem

[Sohail Ahmad]

Thanks Dr Thomas BrummeAs suggested,when i changed occuptaions = 'fixed' to 
'smearning' 
it gives following error
 %%
 Error in routine iosys (1):
 Berry Phase/electric fields only for insulators!
 %%

&control
   calculation = 'relax',
   restart_mode = 'from_scratch',
   pseudo_dir= '/home/sohail/pseudo',
   outdir='./OUT',
   prefix='PdS2bAAel02',
  lelfield = .true.,
  gdir = 3,
  etot_conv_thr = 1.0d-5,
  forc_conv_thr = 1.0d-4,
/
&system
  ibrav = 4, a = 3.53, b = 3.53, c = 20.0, cosAB = -0.5, cosAC = 0.0, cosBC = 
0.0,
  nat = 6, ntyp = 2,
  ecutwfc = 80,
  ecutrho = 400,
  nbnd = 40,
  occupations = 'smearing',smearing = 'gaussian', degauss = 0.001,
/
 &electrons
  mixing_beta = 0.3,
  conv_thr = 1.0d-9,
  electron_maxstep = 900,
efield_cart(1) = 0.0d0,
efield_cart(2) = 0.0d0,
efield_cart(3) = 0.0054d0,
/
&ions
ion_dynamics = 'bfgs',
/
ATOMIC_SPECIES
Pd  106.42  Pd.pbe-mt_fhi.UPF
S    32.06  S.pbe-mt_fhi.UPF
ATOMIC_POSITIONS  angstrom
Pd    0.    0.    0.
S 1.76627922    1.01975766    1.28191684
S 1.76627922   -1.01975766   -1.28191684
Pd    0.    0.    6.6000
S 1.76627922    1.01975766    7.88191684
S 1.76627922   -1.01975766    5.31808316
K_POINTS AUTOMATIC
12 12  4  0  0  0
 
 

On Tuesday, 6 March 2018 6:11 PM, Dr. Thomas Brumme 
 wrote:
 

 Dear Sohail,

bilayer PdS2 becomes metallic and thus you need to change from  
occupations='fixed' to 'smearing'...
See also:

http://onlinelibrary.wiley.com/doi/10.1002/anie.201309280/full

Regards

Thomas Brumme

Zitat von Sohail Ahmad :

> I wish to apply electric field in Z direction to bilayers but it  
> didnot get converge aven after 5 dayswhile in case of monolayer  
> its fine...
> Please rectify the mistakes in the following  
> input--
> &control
>    calculation = 'relax',
>    restart_mode = 'from_scratch',
>    pseudo_dir= '/home/sohail/pseudo',
>    outdir='./OUT',
>    prefix='PdS2bAAel04',
>   lelfield = .true.,
>   gdir = 3,
>   etot_conv_thr = 1.0d-5,
>   forc_conv_thr = 1.0d-4,
> /
> &system
>   ibrav = 4, a = 3.53, b = 3.53, c = 20.0, cosAB = -0.5, cosAC =  
> 0.0, cosBC = 0.0,
>   nat = 6, ntyp = 2,
>   ecutwfc = 80,
>   ecutrho = 400,
>   nbnd = 40,
>   occupations = 'fixed',
> /
>  &electrons
>   mixing_beta = 0.3,
>   conv_thr = 1.0d-9,
>   electron_maxstep = 900,
> efield_cart(1) = 0.0d0,
> efield_cart(2) = 0.0d0,
> efield_cart(3) = 0.0108d0,
> /
> &ions
> ion_dynamics = 'bfgs',
> /
> ATOMIC_SPECIES
> Pd  106.42  Pd.pbe-mt_fhi.UPF
> S    32.06  S.pbe-mt_fhi.UPF
> ATOMIC_POSITIONS  angstrom
> Pd    0.    0.    0.
> S 1.76627922    1.01975766    1.28191684
> S 1.76627922   -1.01975766   -1.28191684
> Pd    0.    0.    6.6000
> S 1.76627922    1.01975766    7.88191684
> S 1.76627922   -1.01975766    5.31808316
> K_POINTS AUTOMATIC
> 16 16  4  0  0  0
>  -
> Dr. Sohail AhmadDepartment of PhysicsKing Khalid UniversityAbha,  
> Saudi  
> Arabia

-- 
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig

Tel:  +49 (0)341 97 36456

email: thomas.bru...@uni-leipzig.de




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Re: [QE-users] convergence problem

[Dr. Thomas Brumme]

Dear Sohail,

bilayer PdS2 becomes metallic and thus you need to change from  
occupations='fixed' to 'smearing'...

See also:

http://onlinelibrary.wiley.com/doi/10.1002/anie.201309280/full

Regards

Thomas Brumme

Zitat von Sohail Ahmad :

I wish to apply electric field in Z direction to bilayers but it  
didnot get converge aven after 5 dayswhile in case of monolayer  
its fine...
Please rectify the mistakes in the following  
input--

&control
   calculation = 'relax',
   restart_mode = 'from_scratch',
   pseudo_dir= '/home/sohail/pseudo',
   outdir='./OUT',
   prefix='PdS2bAAel04',
  lelfield = .true.,
  gdir = 3,
  etot_conv_thr = 1.0d-5,
  forc_conv_thr = 1.0d-4,
/
&system
  ibrav = 4, a = 3.53, b = 3.53, c = 20.0, cosAB = -0.5, cosAC =  
0.0, cosBC = 0.0,

  nat = 6, ntyp = 2,
  ecutwfc = 80,
  ecutrho = 400,
  nbnd = 40,
  occupations = 'fixed',
/
 &electrons
  mixing_beta = 0.3,
  conv_thr = 1.0d-9,
  electron_maxstep = 900,
efield_cart(1) = 0.0d0,
efield_cart(2) = 0.0d0,
efield_cart(3) = 0.0108d0,
/
&ions
ion_dynamics = 'bfgs',
/
ATOMIC_SPECIES
Pd  106.42  Pd.pbe-mt_fhi.UPF
S    32.06  S.pbe-mt_fhi.UPF
ATOMIC_POSITIONS  angstrom
Pd    0.    0.    0.
S 1.76627922    1.01975766    1.28191684
S 1.76627922   -1.01975766   -1.28191684
Pd    0.    0.    6.6000
S 1.76627922    1.01975766    7.88191684
S 1.76627922   -1.01975766    5.31808316
K_POINTS AUTOMATIC
16 16  4  0  0  0
 -
Dr. Sohail AhmadDepartment of PhysicsKing Khalid UniversityAbha,  
Saudi  
Arabia


--
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig

Tel:  +49 (0)341 97 36456

email: thomas.bru...@uni-leipzig.de


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