[Pw_forum] Generating K points for Wurzite Structure using crystal_b
lateef mustapha
muslaty2k at yahoo.com
Fri Apr 1 15:51:58 CEST 2016
Dear Apsi and Mkondrin
Thank You for your wonderful responses, Below are my responses to your question/comment/observations
@ Mkondrin
(It seems to me that you have calculated dispersion of not cubic boron nitride (which has wurtzite structure) but rather that of hexagonal BN)
Yes, I am calculating the dispersion for wurzite structure. Is there any problem with my input file as regard that ?
@Apsi
I also do not understand why you no longer have the exact hexagonal symmetry laterally; Am interested in the wurzite bulk properrties
further, ecutrho => 4 * ecutwfc - That should be the default value from my input file. Do you suggest that I write it?
, otherwise you might get some nasty effects (your input does not reveal which pseudo potentials/PAW data sets you were employing); Yes, the dispersion was truly nasty. Any help!
why using the cold smearing if the system would probably be semi-conducting or even insulating; Could you suggest the best for semiconductor ? with references
and the kpoint with high symmetry would actually be (1/3,1/3,0), not (0.3,0.3,0): any reference as regard this.
Thanks
--------------------------------------------
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Today's Topics:
1. Generating K points for Wurzite
Structure using crystal_b
(lateef mustapha)
2. Re: Generating K points for Wurzite
Structure using crystal_b
(mkondrin)
3. VC_relax (Vishal Gupta)
4. Re: Generating K points for Wurzite
Structure using crystal_b
(Ari P Seitsonen)
5. Re: VC_relax (Ari P Seitsonen)
6. Allocation would exceed memory limit
(Mofrad, Amir Mehdi (MU-Student))
7. Re: VC_relax (Vishal Gupta)
8. Re: VC_relax (Vincenzo Verdolino)
9. Computer do not respond when running
pwcond (Yangchuan Li)
----------------------------------------------------------------------
Message: 1
Date: Thu, 31 Mar 2016 11:04:39 +0000 (UTC)
From: lateef mustapha <muslaty2k at yahoo.com>
Subject: [Pw_forum] Generating K points for Wurzite
Structure using
crystal_b
To: <pw_forum at pwscf.org>
Message-ID:
<342127751.209575.1459422279109.JavaMail.yahoo at mail.yahoo.com>
Content-Type: text/plain; charset=UTF-8
Dear QE Users, I just successfully generated the k points
for plotting the band structure of a wurzite structure. The
crystal direction of the calculated are approximated and I
guess that was the reason why my band dispersion were fairly
distorted. Any advice ?
see Input file below
Reading 16 bands at
91 k-points
Range: -9.1640 28.7880eV
Emin, Emax > -9.164 28.788
high-symmetry point: 0.0000 0.0000
0.0000 x
coordinate 0.0000
high-symmetry point: 0.0000 0.0000
0.3019 x
coordinate 0.3019
high-symmetry point: 0.4993 0.2883
0.3019 x
coordinate 0.8784
high-symmetry point: 0.4993 0.2883
0.0000 x
coordinate 1.1803
high-symmetry point: 0.0000 0.0000
0.0000 x
coordinate 1.7569
high-symmetry point: 0.2996 0.5189
0.0000 x
coordinate 2.3561
high-symmetry point: 0.2996 0.5189
0.3019 x
coordinate 2.6580
&CONTROL
restart_mode = 'from_scratch'
tstress = .TRUE.,
tprnfor = .TRUE. ,
calculation = 'bands'
pseudo_dir =
'/home/musty/esp/pseudo/PW91'
prefix = 'BN'
/
&SYSTEM
ibrav = 4,
celldm(1) = 4.82,
celldm(3) = 1.65,
occupations='smearing' ,
smearing='mp',
nat = 4,
ntyp = 2,
nbnd = 16,
degauss=0.06,
ecutwfc = 65,
ecutrho = 200,
/
&ELECTRONS
diagonalization='david'
mixing_mode = 'plain'
mixing_beta = 0.7
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
B 10.811
N 14.001
CELL_PARAMETERS (alat= 4.82000000)
1.001361289 0.000000000 0.000000000
-0.500680645 0.867204315 0.000000000
0.000000000 0.000000000 1.656271159
ATOMIC_POSITIONS (crystal)
B
0.000000000 0.000000000 0.000317468
B
0.666666700 0.333333300 0.500317468
N
0.000000000 0.000000000 0.374682532
N
0.666666700 0.333333300 0.874682532
K_POINTS crystal_b
7
0.0 0.0 0.0 10
0.0 0.0 0.5 20
0.5 0.0 0.5 10
0.5 0.0 0.0 20
0.0 0.0 0.0 20
0.3 0.3 0.0 10
0.3 0.3 0.5 1
Mustapha L.O
Graduate Student, University of Ibadan. Nigeria
------------------------------
Message: 2
Date: Thu, 31 Mar 2016 17:01:05 +0400
From: mkondrin <mkondrin at hppi.troitsk.ru>
Subject: Re: [Pw_forum] Generating K points for Wurzite
Structure
using crystal_b
To: lateef mustapha <muslaty2k at yahoo.com>,
PWSCF Forum
<pw_forum at pwscf.org>
Message-ID: <56FD1F91.8000806 at hppi.troitsk.ru>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
On 31.03.2016 15:04, lateef mustapha wrote:
> Dear QE Users, I just successfully generated the k
points for plotting the band structure of a wurzite
structure. The crystal direction of the calculated are
approximated and I guess that was the reason why my band
dispersion were fairly distorted. Any advice ?
Dear Lateef Mustapha!
It seems to me that you have calculated dispersion of not
cubic boron
nitride (which has wurtzite structure) but rather that of
hexagonal BN
M. V. Kondrin
High Pressure Physics Institute RAS
> see Input file below
>
> Reading 16 bands at
91 k-points
>
Range: -9.1640 28.7880eV
Emin, Emax > -9.164 28.788
> high-symmetry point: 0.0000 0.0000
0.0000 x
coordinate 0.0000
> high-symmetry point: 0.0000 0.0000
0.3019 x
coordinate 0.3019
> high-symmetry point: 0.4993 0.2883
0.3019 x
coordinate 0.8784
> high-symmetry point: 0.4993 0.2883
0.0000 x
coordinate 1.1803
> high-symmetry point: 0.0000 0.0000
0.0000 x
coordinate 1.7569
> high-symmetry point: 0.2996 0.5189
0.0000 x
coordinate 2.3561
> high-symmetry point: 0.2996 0.5189
0.3019 x
coordinate 2.6580
>
> &CONTROL
> restart_mode = 'from_scratch'
> tstress = .TRUE.,
> tprnfor = .TRUE. ,
> calculation = 'bands'
> pseudo_dir =
'/home/musty/esp/pseudo/PW91'
> prefix = 'BN'
> /
> &SYSTEM
> ibrav = 4,
> celldm(1) = 4.82,
> celldm(3) = 1.65,
> occupations='smearing' ,
> smearing='mp',
> nat = 4,
> ntyp = 2,
> nbnd = 16,
> degauss=0.06,
> ecutwfc = 65,
> ecutrho = 200,
> /
> &ELECTRONS
> diagonalization='david'
> mixing_mode = 'plain'
> mixing_beta = 0.7
> conv_thr = 1.0d-8
> /
> ATOMIC_SPECIES
> B 10.811
> N 14.001
>
> CELL_PARAMETERS (alat= 4.82000000)
>
1.001361289 0.000000000 0.000000000
>
-0.500680645 0.867204315 0.000000000
>
0.000000000 0.000000000 1.656271159
>
> ATOMIC_POSITIONS (crystal)
> B
0.000000000 0.000000000 0.000317468
> B
0.666666700 0.333333300 0.500317468
> N
0.000000000 0.000000000 0.374682532
> N
0.666666700 0.333333300 0.874682532
>
> K_POINTS crystal_b
> 7
> 0.0 0.0 0.0 10
> 0.0 0.0 0.5 20
> 0.5 0.0 0.5 10
> 0.5 0.0 0.0 20
> 0.0 0.0 0.0 20
> 0.3 0.3 0.0 10
> 0.3 0.3 0.5 1
>
> Mustapha L.O
> Graduate Student, University of Ibadan. Nigeria
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
------------------------------
Message: 3
Date: Thu, 31 Mar 2016 20:06:39 +0530
From: Vishal Gupta <vishal.gupta at iitrpr.ac.in>
Subject: [Pw_forum] VC_relax
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID:
<CANAZiL95TQ-kt6roCdmNTOPLJ2RspU0+zYpGh7RyenBsgw9P3Q at mail.gmail.com>
Content-Type: text/plain; charset="utf-8"
Hi all,
I've been running a vc_relax calculation on a 40 atom
system. The
calculation works fine for some cycles. The total force had
come down to
0.108. After some time. the force started increasing and now
the iterations
don't converge even in 400 steps. The input file is
/
&SYSTEM
ibrav = 0,
nat = 40,
ntyp = 1,
ecutwfc = 12 ,
/
&ELECTRONS
mixing_beta = 0.3 ,
diagonalization = 'david' ,
electron_maxstep = 200 ,
/
[&Ions/]
/
&CELL
cell_dynamics= 'sd' ,
cell_dofree='xy' ,
/
CELL_PARAMETERS angstrom
22.265358047804796
0.000000000000000 0.000000000000000
0.000000000000000 11.131216979724510
0.000000000000000
0.000000000000000
0.000000000000000 10.000000000000000
P.S. Ive tried changing cell dynamics to 'damp-pr' , 'sd'
and 'damp-w', but
the same problem persists.
Can anybody Please help me identifying the mistake ?
Thank You.
Best Regards,
Vishal Gupta
B.Tech. 3rd year Mechanical
Indian Institute of Technology Ropar
Rupnagar (140001), Punjab, India.
Email :- vishal.gupta at iitrpr.ac.in
RMML, IIT Ropar
<https://sites.google.com/a/iitrpr.ac.in/ropar-mechanics-of-materials-laboratory/people>
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Message: 4
Date: Thu, 31 Mar 2016 17:38:37 +0200 (CEST)
From: Ari P Seitsonen <Ari.P.Seitsonen at iki.fi>
Subject: Re: [Pw_forum] Generating K points for Wurzite
Structure
using crystal_b
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID: <alpine.DEB.2.10.1603311734090.23473 at wigner.ens.fr>
Content-Type: text/plain; charset="iso-8859-15"
Dear Mustapha,
Adding to the comment of M V Kondrin, some
comments: I also do not
understand why you no longer have the exact hexagonal
symmetry laterally;
further, ecutrho => 4 * ecutwfc, otherwise you might get
some nasty
effects (your input does not reveal which pseudo
potentials/PAW data sets
you were employing); why using the cold smearing if the
system would
probably be semi-conducting or even insulating; and the k
point with high
symmetry would actually be (1/3,1/3,0), not (0.3,0.3,0).
Greetings from Paris,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi
/ http://www.iki.fi/~apsi/
Ecole Normale Sup?rieure (ENS),
D?partement de Chimie, Paris
Mobile (F) : +33 789 37 24 25
(CH) : +41 79 71 90 935
On Thu, 31 Mar 2016, lateef mustapha wrote:
> Dear QE Users, I just successfully generated the k
points for plotting the band structure of a wurzite
structure. The crystal direction of the calculated are
approximated and I guess that was the reason why my band
dispersion were fairly distorted. Any advice ?
> see Input file below
>
> Reading 16 bands at
91 k-points
>
Range: -9.1640 28.7880eV
Emin, Emax > -9.164 28.788
> high-symmetry point: 0.0000 0.0000
0.0000 x
coordinate 0.0000
> high-symmetry point: 0.0000 0.0000
0.3019 x
coordinate 0.3019
> high-symmetry point: 0.4993 0.2883
0.3019 x
coordinate 0.8784
> high-symmetry point: 0.4993 0.2883
0.0000 x
coordinate 1.1803
> high-symmetry point: 0.0000 0.0000
0.0000 x
coordinate 1.7569
> high-symmetry point: 0.2996 0.5189
0.0000 x
coordinate 2.3561
> high-symmetry point: 0.2996 0.5189
0.3019 x
coordinate 2.6580
>
> &CONTROL
> restart_mode = 'from_scratch'
> tstress = .TRUE.,
> tprnfor = .TRUE. ,
> calculation = 'bands'
> pseudo_dir =
'/home/musty/esp/pseudo/PW91'
> prefix = 'BN'
> /
> &SYSTEM
> ibrav = 4,
> celldm(1) = 4.82,
> celldm(3) = 1.65,
> occupations='smearing' ,
> smearing='mp',
> nat = 4,
> ntyp = 2,
> nbnd = 16,
> degauss=0.06,
> ecutwfc = 65,
> ecutrho = 200,
> /
> &ELECTRONS
> diagonalization='david'
> mixing_mode = 'plain'
> mixing_beta = 0.7
> conv_thr = 1.0d-8
> /
> ATOMIC_SPECIES
> B 10.811
> N 14.001
>
> CELL_PARAMETERS (alat= 4.82000000)
> 1.001361289 0.000000000 0.000000000
>
-0.500680645 0.867204315 0.000000000
> 0.000000000 0.000000000 1.656271159
>
> ATOMIC_POSITIONS (crystal)
> B
0.000000000 0.000000000 0.000317468
> B
0.666666700 0.333333300 0.500317468
> N
0.000000000 0.000000000 0.374682532
> N
0.666666700 0.333333300 0.874682532
>
> K_POINTS crystal_b
> 7
> 0.0 0.0 0.0 10
> 0.0 0.0 0.5 20
> 0.5 0.0 0.5 10
> 0.5 0.0 0.0 20
> 0.0 0.0 0.0 20
> 0.3 0.3 0.0 10
> 0.3 0.3 0.5 1
>
> Mustapha L.O
> Graduate Student, University of Ibadan. Nigeria
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
------------------------------
Message: 5
Date: Thu, 31 Mar 2016 17:47:51 +0200 (CEST)
From: Ari P Seitsonen <Ari.P.Seitsonen at iki.fi>
Subject: Re: [Pw_forum] VC_relax
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID: <alpine.DEB.2.10.1603311745320.23473 at wigner.ens.fr>
Content-Type: text/plain; charset="utf-8"
Dear Vishal Gupta,
Your cut-off energy looks _very_ low, no
matter which elements/pseudo
potentials you do employ. Probably your system becomes
metallic upon the
relaxation, so I would include some kind of broadening of
the occupation
numbers, in addition possibly using the mixing mode
'local-TF', if you
have vacuum in your system.
Greetings,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi
/ http://www.iki.fi/~apsi/
Ecole Normale Sup?rieure (ENS),
D?partement de Chimie, Paris
Mobile (F) : +33 789 37 24 25
(CH) : +41 79 71 90 935
On Thu, 31 Mar 2016, Vishal Gupta wrote:
> Hi all,I've been running a vc_relax calculation on a 40
atom system. The calculation works fine for some
> cycles. The total force had come down to 0.108. After
some time.?the force started increasing and now the
> iterations don't converge even in 400 steps. The input
file is
> ?/
> ?&SYSTEM
> ? ? ? ? ? ? ? ? ? ? ? ?ibrav = 0,
> ? ? ? ? ? ? ? ? ? ? ? ? ?nat = 40,
> ? ? ? ? ? ? ? ? ? ? ? ? ntyp = 1,
> ? ? ? ? ? ? ? ? ? ? ?ecutwfc = 12 ,
> ?/
> ?&ELECTRONS
> ? ? ? ? ? ? ? ? ?mixing_beta = 0.3 ,
> ? ? ? ? ? ? ?diagonalization = 'david' ,
> ? ? ? ? ? ? ?electron_maxstep = 200 ,
> ?/
>
> [&Ions/]
> /
> &CELL
> cell_dynamics= 'sd' ,
> cell_dofree='xy' ,
> /
>
> CELL_PARAMETERS angstrom
> ? ? 22.265358047804796 ? ?0.000000000000000 ?
?0.000000000000000
> ? ? ?0.000000000000000 ? 11.131216979724510 ?
?0.000000000000000
> ? ? ?0.000000000000000 ? ?0.000000000000000 ?
10.000000000000000
>
> P.S. Ive tried changing cell dynamics to 'damp-pr' ,
'sd' and 'damp-w', but the same problem persists.
> Can anybody Please help me identifying the mistake ?
> Thank You.
> Best Regards,
> Vishal Gupta
>
> B.Tech. 3rd year Mechanical
>
> Indian Institute of Technology Ropar
> Rupnagar (140001), Punjab, India.
> Email :-?vishal.gupta at iitrpr.ac.in
> RMML, IIT Ropar
>
>
>
> [487a748cedfb942f92401d52262f336d11784524388949.png]
>
>
------------------------------
Message: 6
Date: Thu, 31 Mar 2016 16:25:12 +0000
From: "Mofrad, Amir Mehdi (MU-Student)" <amzf5 at mail.missouri.edu>
Subject: [Pw_forum] Allocation would exceed memory limit
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID:
<BLUPR01MB134520A4615885AFCAF73F8CA7990 at BLUPR01MB1345.prod.exchangelabs.com>
Content-Type: text/plain; charset="iso-8859-1"
Dear all QE users and developers,
I am trying to do a vc-relax simulation on a certain type of
zeolite (EMT). However, I keep getting the following error
at the end of my output file (where the simulation has
stopped/killed):
Operating system error: Cannot allocate memory
Allocation would exceed memory limit
The problem is that I have been doing the same simulation on
other types of zeolites (which have lower numbers of atoms
per unit cell) and never got that error. Attached you will
find my input file in case you might take a look at.
Any help would be thoroughly appreciated.
Best,
Amir M. Mofrad
University of Missouri
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------------------------------
Message: 7
Date: Thu, 31 Mar 2016 23:06:22 +0530
From: Vishal Gupta <vishal.gupta at iitrpr.ac.in>
Subject: Re: [Pw_forum] VC_relax
To: Ari Paavo Seitsonen <Ari.P.Seitsonen at iki.fi>,
PWSCF Forum
<pw_forum at pwscf.org>
Message-ID:
<CANAZiL8cc+xLq0KQPKiqLUt02vosb8DtO8cjEWyh2Qf==3iC7w at mail.gmail.com>
Content-Type: text/plain; charset="utf-8"
Dear Ari Paavo,
Thank you for your informative reply. Can you please tell me
how to broaden
the occupation numbers ?
Sorry, I am a little new at this.
Thank you.
Best Regards,
Vishal
On Thu, Mar 31, 2016 at 9:17 PM, Ari P Seitsonen <Ari.P.Seitsonen at iki.fi>
wrote:
>
> Dear Vishal Gupta,
>
> Your cut-off energy looks _very_ low,
no matter which elements/pseudo
> potentials you do employ. Probably your system becomes
metallic upon the
> relaxation, so I would include some kind of broadening
of the occupation
> numbers, in addition possibly using the mixing mode
'local-TF', if you have
> vacuum in your system.
>
> Greetings,
>
> apsi
>
>
>
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
> Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi
/ http://www.iki.fi/~apsi/
> Ecole Normale Sup?rieure (ENS),
D?partement de Chimie, Paris
> Mobile (F) : +33 789 37 24
25 (CH) : +41 79 71 90 935
>
>
> On Thu, 31 Mar 2016, Vishal Gupta wrote:
>
> Hi all,I've been running a vc_relax calculation on a 40
atom system. The
>> calculation works fine for some
>>
>> cycles. The total force had come down to 0.108.
After some time. the
>> force started increasing and now the
>> iterations don't converge even in 400 steps. The
input file is
>> /
>> &SYSTEM
>>
ibrav = 0,
>>
nat = 40,
>>
ntyp = 1,
>>
ecutwfc = 12 ,
>> /
>> &ELECTRONS
>>
mixing_beta = 0.3 ,
>>
diagonalization = 'david' ,
>>
electron_maxstep = 200 ,
>> /
>>
>> [&Ions/]
>> /
>> &CELL
>> cell_dynamics= 'sd' ,
>> cell_dofree='xy' ,
>> /
>>
>> CELL_PARAMETERS angstrom
>> 22.265358047804796
0.000000000000000 0.000000000000000
>>
0.000000000000000 11.131216979724510
0.000000000000000
>> 0.000000000000000
0.000000000000000 10.000000000000000
>>
>> P.S. Ive tried changing cell dynamics to 'damp-pr'
, 'sd' and 'damp-w',
>> but the same problem persists.
>> Can anybody Please help me identifying the mistake
?
>> Thank You.
>> Best Regards,
>> Vishal Gupta
>>
>> B.Tech. 3rd year Mechanical
>>
>> Indian Institute of Technology Ropar
>> Rupnagar (140001), Punjab, India.
>> Email :- vishal.gupta at iitrpr.ac.in
>> RMML, IIT Ropar
>>
>>
>>
>>
[487a748cedfb942f92401d52262f336d11784524388949.png]
>>
>>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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------------------------------
Message: 8
Date: Thu, 31 Mar 2016 19:50:08 +0200
From: Vincenzo Verdolino <vincenzo.verdolino at gmail.com>
Subject: Re: [Pw_forum] VC_relax
To: PWSCF Forum <pw_forum at pwscf.org>
Cc: Ari Paavo Seitsonen <Ari.P.Seitsonen at iki.fi>
Message-ID: <05BBD120-EEC2-4D57-9DC1-912FCE4A6AB6 at gmail.com>
Content-Type: text/plain; charset="utf-8"
Dear,
You should try to set the cutoff parameter to higher energy.
Not sure if you specified the pseudopotential in your
original email but i would set the parameter initially
arount 50 Ry. Moreover you should check convergency on this
number doing single point at different cutoff values and
making sure your energy converged. Once you get best
compromize on this parameter make sure your sampling on
K-POINT is gonverged too. If you still experience issues in
wf convergency you may want to include occupation=smearing
(there are several method...try smearing=mv) and play with
degauss in order to broad the integration for metals
Hope this helps
Vincenzo
Inviato da iPhone
> Il giorno 31 mar 2016, alle ore 19:36, Vishal Gupta
<vishal.gupta at iitrpr.ac.in>
ha scritto:
>
> Dear Ari Paavo,
> Thank you for your informative reply. Can you please
tell me how to broaden the occupation numbers ?
> Sorry, I am a little new at this.
> Thank you.
> Best Regards,
> Vishal
>
>
>> On Thu, Mar 31, 2016 at 9:17 PM, Ari P Seitsonen
<Ari.P.Seitsonen at iki.fi>
wrote:
>>
>> Dear Vishal Gupta,
>>
>> Your cut-off energy looks _very_
low, no matter which elements/pseudo potentials you do
employ. Probably your system becomes metallic upon the
relaxation, so I would include some kind of broadening of
the occupation numbers, in addition possibly using the
mixing mode 'local-TF', if you have vacuum in your system.
>>
>> Greetings,
>>
>> apsi
>>
>>
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
>> Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi
/ http://www.iki.fi/~apsi/
>> Ecole Normale Sup?rieure
(ENS), D?partement de Chimie, Paris
>> Mobile (F) : +33 789 37 24
25 (CH) : +41 79 71 90 935
>>
>>
>> On Thu, 31 Mar 2016, Vishal Gupta wrote:
>>
>>> Hi all,I've been running a vc_relax calculation
on a 40 atom system. The calculation works fine for some
>>>
>>> cycles. The total force had come down to 0.108.
After some time. the force started increasing and now the
>>> iterations don't converge even in 400 steps.
The input file is
>>> /
>>> &SYSTEM
>>>
ibrav = 0,
>>>
nat = 40,
>>>
ntyp = 1,
>>>
ecutwfc = 12 ,
>>> /
>>> &ELECTRONS
>>>
mixing_beta = 0.3 ,
>>>
diagonalization = 'david' ,
>>>
electron_maxstep = 200 ,
>>> /
>>>
>>> [&Ions/]
>>> /
>>> &CELL
>>> cell_dynamics= 'sd' ,
>>> cell_dofree='xy' ,
>>> /
>>>
>>> CELL_PARAMETERS angstrom
>>>
22.265358047804796
0.000000000000000 0.000000000000000
>>>
0.000000000000000 11.131216979724510
0.000000000000000
>>> 0.000000000000000
0.000000000000000 10.000000000000000
>>>
>>> P.S. Ive tried changing cell dynamics to
'damp-pr' , 'sd' and 'damp-w', but the same problem
persists.
>>> Can anybody Please help me identifying the
mistake ?
>>> Thank You.
>>> Best Regards,
>>> Vishal Gupta
>>>
>>> B.Tech. 3rd year Mechanical
>>>
>>> Indian Institute of Technology Ropar
>>> Rupnagar (140001), Punjab, India.
>>> Email :- vishal.gupta at iitrpr.ac.in
>>> RMML, IIT Ropar
>>>
>>>
>>>
>>>
[487a748cedfb942f92401d52262f336d11784524388949.png]
>>
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>> http://pwscf.org/mailman/listinfo/pw_forum
>
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Message: 9
Date: Thu, 31 Mar 2016 18:03:09 -0500
From: Yangchuan Li <liyangchuan at utexas.edu>
Subject: [Pw_forum] Computer do not respond when running
pwcond
To: pw_forum at pwscf.org
Message-ID:
<CAOqronAUZtsVYchpiv7peXt5GV-Sm1PXoQibiedgBX_qVYeTvQ at mail.gmail.com>
Content-Type: text/plain; charset="utf-8"
Dear QE users,
I'm using QE version 5.0.2, and I met a situation when
running pwcond, the
system did not respond or respond really slow (even moving
mouse takes
time), when calculate to this position.
ngper, shell number = 5337 2666
ngper, n2d = 5337 5337
I'm not sure whether it's doing calculation or not. It
happens for several
times and depends on models. Small model works fine. I want
to ask how this
happens and is there any method to make sure whether it's
doing
calculation? Do I need to kill the run when this happens?
Thanks. Any comment will be appreciated!
Yangchuan Li
Graduate Research Assistant
UT Austin | Mechanical Engineering
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