[Pw_forum] Pw_forum Digest, Vol 95, Issue 14
Yusuf Zuntu
yzunt at yahoo.com
Mon Jun 15 15:03:50 CEST 2015
Re: Pw_forum Digest, Vol 95, Issue 11 ( total magnetization and absolute magnetization quenched)
Dear Prof Paolo,
Thank you for your swift response. Although I do not completely capture your response " they use different pseudopotentials and k-points" but am optimistic to learn more as to the reason for this strange change. In my relax calculation, the magnetic moment agrees well with the reported values and using QE pseudopotential with lesser number of k-points mesh, unfortunately, magnetic moment completely quenched in scf calculation and using the same QE pseudopotential at high k-points mesh. I will be happy to know the reason for the change with regards to their pseudo "http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.108.197207" (check here in) and what to modify to be able to repeat the same calculations: find below the input files for relax and scf calculations used
RELAX CALCULATION
&control
calculation = 'relax' ,
title = 'C4N3'
prefix='pbe1x1C4N3',
restart_mode = 'from_scratch' ,
outdir = '/home/zuntu/yusuf/espresso-5.1.1/bin'
pseudo_dir='/home/zuntu/yusuf/espresso-5.1.1/pseudo/upf_files'
tstress = .true. ,
tprnfor = .true. ,
/
&system
ibrav=4, celldm(1)= 9.14623, celldm(3)= 3.22190083
nat= 7, ntyp= 2,
ecutwfc =40.0, ecutrho = 270, tot_charge = 0.00,
occupations = 'smearing' ,
degauss = 0.01 ,
smearing = 'mp' ,
nspin = 2 ,
starting_magnetization(1) = 0.3,
/
&ELECTRONS
conv_thr = 1.D-6 ,
mixing_beta = 0.7D0 ,
/
&IONS
ion_dynamics = 'bfgs' ,
pot_extrapolation = 'second_order' ,
wfc_extrapolation = 'second_order' ,
/
ATOMIC_SPECIES
C 12.0107 C.pbe-n-kjpaw_psl.0.1.UPF
N 14.0067 N.pbe-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS angstrom
C 0.0 0.0 2.0
C 1.21 0.64 2.0000
N 2.42 0.00 2.00
C 3.63 0.674 2.00000
N 3.63 2.022 2.0000
C 2.42 2.68 2.00
N 1.21 2.022 2.0
K_POINTS automatic
4 4 1 1 1 1
SCF CALCULATION
&control
calculation = 'scf' ,
title = 'C4N3'
prefix='pbe1x1C4N3',
restart_mode = 'from_scratch' ,
outdir = '/home/zuntu/yusuf/espresso-5.1.1/bin'
pseudo_dir='/home/zuntu/yusuf/espresso-5.1.1/pseudo/upf_files'
verbosity='high'
/
&system
ibrav=4, celldm(1)= 9.14623, celldm(3)= 3.22190083
nat= 7, ntyp= 2,
ecutwfc =40.0, ecutrho = 270, tot_charge = 0.00,
occupations = 'smearing' ,
degauss = 0.01 ,
smearing = 'mp' ,
nspin = 2 ,
starting_magnetization(1) = 0.6,
/
&ELECTRONS
conv_thr = 1.D-6 ,
mixing_beta = 0.7D0 ,
/
ATOMIC_SPECIES
C 12.0107 C.pz-n-kjpaw_psl.0.1.UPF
N 14.0067 N.pz-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS (angstrom)
C 0.000169362 -0.049027525 2.000001268
C 1.246828369 0.669477960 2.000001487
N 2.420687939 0.008258827 1.999996634
C 3.593997961 0.670979132 2.000002839
N 3.579281825 2.018019377 1.999998410
C 2.419168269 2.703396539 2.000003594
N 1.259866274 2.016895690 1.999995769
K_POINTS automatic
12 12 1 1 1 1
Thank you
Yusuf Zuntu
Postgraduate Student
Universiti Sains Malaysia
---------------e----------------------------
On Mon, 6/15/15, pw_forum-request at pwscf.org <pw_forum-request at pwscf.org> wrote:
Subject: Pw_forum Digest, Vol 95, Issue 14
To: pw_forum at pwscf.org
Date: Monday, June 15, 2015, 6:00 PM
Send Pw_forum mailing list
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To subscribe or unsubscribe via the World Wide Web, visit
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When replying, please edit your Subject line so it is more
specific
than "Re: Contents of Pw_forum digest..."
Today's Topics:
1. Re: [*] Re: [qe-gpu]
(Anubhav Kumar)
2. Re: Pw_forum Digest, Vol 95, Issue 13
(Umesh Roy)
3. Re: Bug (or not) with epsil = .false.
in PH (trunk version)
(Andrea Dal Corso)
4. Re: Pw_forum Digest, Vol 95, Issue 11
(Yusuf Zuntu)
5. Re: Pw_forum Digest, Vol 95, Issue 11
(Paolo Giannozzi)
----------------------------------------------------------------------
Message: 1
Date: Sun, 14 Jun 2015 15:57:41 +0530
From: "Anubhav Kumar" <kanubhav at iitk.ac.in>
Subject: Re: [Pw_forum] [*] Re: [qe-gpu]
To: "PWSCF Forum" <pw_forum at pwscf.org>
Message-ID:
<2447241701e01ab85061153de3e2d335.squirrel at webmail.iitk.ac.in>
Content-Type: text/plain;charset=iso-8859-1
Dear Filippo
Thank you very much for your reply.I am new to parallel
programming and
cuda.So can you please explain in detail how to make changes
suggested by
you?
> Dear Anubhav,
>
> run in parallel, 2 MPI and make sure
CUDA_VISIBLE_DEVICES is set such
>
> MPI rank 0 -> GPU id 1 (K20)
> MPI rank 1 -> GPU id 2 (K20)
>
> Those K20 GPU are active cooled cards, how many sockets
this server (or
> workstation?) have?
>
> F
>
------------------------------
Message: 2
Date: Sun, 14 Jun 2015 19:10:55 +0530
From: Umesh Roy <umesh24crp at gmail.com>
Subject: Re: [Pw_forum] Pw_forum Digest, Vol 95, Issue 13
To: pw_forum at pwscf.org
Message-ID:
<CAHj-Tq395Sp+Q1nw06w5r608y7XbO9PvcaBNKNBaxPDNhx2gUQ at mail.gmail.com>
Content-Type: text/plain; charset="utf-8"
Dear Sir,
Yes. I considered
spin-orbit coupling and for that the dynamical
matrices are written in xml format as mentioned in the
program. Later the
problem was solved by adding ".xml" in the dynamical matrix
file of the
input.
Previous input for q2r.in was
&input
fildyn='au.dyn', filfrc='au888'
which does not work.
But as I add .xml in the name of fildyn then it works.
&input
fildyn='au.dyn.xml', filfrc='au888
Anyway thank you for your reply.
Regards
*---------------------------------------------------------------------Umesh
Chandra RoyResearch Scholar, School of Physical
SciencesJawaharlal Nehru
University, New Delhi-110067,*
*India.*
*Email:umesh24crp at gmail.com
<Email%3Aumesh24crp at gmail.com>*
*Mobile:+919868022722*
On Sun, Jun 14, 2015 at 3:30 PM, <pw_forum-request at pwscf.org>
wrote:
> Send Pw_forum mailing list submissions to
> pw_forum at pwscf.org
>
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visit
> http://pwscf.org/mailman/listinfo/pw_forum
> or, via email, send a message with subject or body
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more specific
> than "Re: Contents of Pw_forum digest..."
>
>
> Today's Topics:
>
> 1. [qe-gpu] (Anubhav Kumar)
> 2. Re: [qe-gpu] (Filippo Spiga)
> 3. Bug (or not) with epsil = .false. in PH
(trunk version)
> (Samuel Ponc?)
> 4. xml format for dynamical matrix (Umesh
Roy)
> 5. Re: xml format for dynamical matrix
(Lorenzo Paulatto)
>
>
>
----------------------------------------------------------------------
>
> Message: 1
> Date: Sat, 13 Jun 2015 15:38:30 +0530
> From: "Anubhav Kumar" <kanubhav at iitk.ac.in>
> Subject: [Pw_forum] [qe-gpu]
> To: pw_forum at pwscf.org
> Message-ID:
> <a09d6ef04630522dbc9a233c339a7dcb.squirrel at webmail.iitk.ac.in>
> Content-Type: text/plain;charset=iso-8859-1
>
> Dear QE users
>
> I have configured qe-gpu 14.10.0 with
espresso-5.1.2.Parallel compilation
> was successful, but when i run ./pw-gpu.x it gives the
following output
>
> ***WARNING: unbalanced configuration (1 MPI per node, 3
GPUs per node)
>
>
*******************************************************************
>
> GPU-accelerated Quantum
ESPRESSO (svn rev. unknown)
> (parallel: Y , MAGMA : N )
>
>
*******************************************************************
>
>
> Program PWSCF v.5.1.2 starts on
13Jun2015 at 15:23:59
>
> 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);
> 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 &
OpenMP), running on 24 processor cores
> Number of MPI processes:
1
> Threads/MPI process:
24
> Waiting for input...
>
>
> However when i again run the same command, it gives
>
> ***WARNING: unbalanced configuration (1 MPI per node, 3
GPUs per node)
>
> Program received signal SIGSEGV: Segmentation fault -
invalid memory
> reference.
>
> Backtrace for this error:
> #0 0x7FB5001B57D7
> #1 0x7FB5001B5DDE
> #2 0x7FB4FF4C4D3F
> #3 0x7FB4F3391D40
> #4 0x7FB4F33666C3
> #5 0x7FB4F3364C80
> #6 0x7FB4F33759EF
> #7 0x7FB4F345CA1F
> #8 0x7FB4F345CD2F
> #9 0x7FB500B7DBCC
> #10 0x7FB500B7094F
> #11 0x7FB500B7CC56
> #12 0x7FB500B81410
> #13 0x7FB500B7507B
> #14 0x7FB500B6179D
> #15 0x7FB500B940A0
> #16 0x7FB5009BA047
> #17 0x8A4EA3 in phiGemmInit
> #18 0x76F55E in initcudaenv_
> #19 0x66AE90 in __mp_MOD_mp_start at mp.f90:184
> #20 0x66E192 in __mp_world_MOD_mp_world_start at
mp_world.f90:58
> #21 0x66DCC0 in __mp_global_MOD_mp_startup at
mp_global.f90:65
> #22 0x4082A0 in pwscf at pwscf.f90:23
> #23 0x7FB4FF4AFEC4
> Segmentation fault
>
> Kindly help me out in solving the problem. My GPU
details are
>
>
+------------------------------------------------------+
> | NVIDIA-SMI 346.46 Driver
Version: 346.46 |
>
>
|-------------------------------+----------------------+----------------------+
> | GPU Name
Persistence-M| Bus-Id Disp.A |
Volatile Uncorr.
> ECC |
> | Fan Temp Perf Pwr:Usage/Cap|
Memory-Usage |
GPU-Util Compute
> M. |
>
>
|===============================+======================+======================|
> | 0 Tesla C2050
Off | 0000:02:00.0
On |
> 0 |
> | 30% 62C P12
N/A / N/A | 87MiB
/ 2687MiB | 0%
> Default |
>
>
+-------------------------------+----------------------+----------------------+
> | 1 Tesla K20c
Off | 0000:83:00.0
Off |
> 0 |
> | 42% 55C P0
46W / 225W | 4578MiB / 4799MiB
| 0%
> Default |
>
>
+-------------------------------+----------------------+----------------------+
> | 2 Tesla K20c
Off | 0000:84:00.0
Off |
> 0 |
> | 34% 46C P8
17W / 225W | 14MiB / 4799MiB
| 0%
> Default |
>
>
+-------------------------------+----------------------+----------------------+
>
>
>
+-----------------------------------------------------------------------------+
> | Processes:
GPU
> Memory |
> | GPU PID
Type Process name
Usage
> |
>
>
|=============================================================================|
> | 1 27680
C ./pw-gpu.x
> 4563MiB |
>
>
+-----------------------------------------------------------------------------+
>
>
> ------------------------------
>
> Message: 2
> Date: Sat, 13 Jun 2015 11:51:25 +0100
> From: Filippo Spiga <spiga.filippo at gmail.com>
> Subject: Re: [Pw_forum] [qe-gpu]
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <560CDBF8-1CF6-4FD6-AD77-FECF1969B19B at gmail.com>
> Content-Type: text/plain; charset=utf-8
>
> Dear Anubhav,
>
> run in parallel, 2 MPI and make sure
CUDA_VISIBLE_DEVICES is set such
>
> MPI rank 0 -> GPU id 1 (K20)
> MPI rank 1 -> GPU id 2 (K20)
>
> Those K20 GPU are active cooled cards, how many sockets
this server (or
> workstation?) have?
>
> F
>
> > On Jun 13, 2015, at 11:08 AM, Anubhav Kumar <kanubhav at iitk.ac.in>
wrote:
> >
> > Dear QE users
> >
> > I have configured qe-gpu 14.10.0 with
espresso-5.1.2.Parallel compilation
> > was successful, but when i run ./pw-gpu.x it gives
the following output
> >
> > ***WARNING: unbalanced configuration (1 MPI per
node, 3 GPUs per node)
> >
> >
*******************************************************************
> >
> > GPU-accelerated
Quantum ESPRESSO (svn rev. unknown)
> > (parallel: Y ,
MAGMA : N )
> >
> >
*******************************************************************
> >
> >
> > Program PWSCF v.5.1.2
starts on 13Jun2015 at 15:23:59
> >
> > 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);
> > 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
& OpenMP), running on 24 processor
cores
> > Number of MPI
processes:
1
> > Threads/MPI process:
24
> > Waiting for input...
> >
> >
> > However when i again run the same command, it
gives
> >
> > ***WARNING: unbalanced configuration (1 MPI per
node, 3 GPUs per node)
> >
> > Program received signal SIGSEGV: Segmentation
fault - invalid memory
> > reference.
> >
> > Backtrace for this error:
> > #0 0x7FB5001B57D7
> > #1 0x7FB5001B5DDE
> > #2 0x7FB4FF4C4D3F
> > #3 0x7FB4F3391D40
> > #4 0x7FB4F33666C3
> > #5 0x7FB4F3364C80
> > #6 0x7FB4F33759EF
> > #7 0x7FB4F345CA1F
> > #8 0x7FB4F345CD2F
> > #9 0x7FB500B7DBCC
> > #10 0x7FB500B7094F
> > #11 0x7FB500B7CC56
> > #12 0x7FB500B81410
> > #13 0x7FB500B7507B
> > #14 0x7FB500B6179D
> > #15 0x7FB500B940A0
> > #16 0x7FB5009BA047
> > #17 0x8A4EA3 in phiGemmInit
> > #18 0x76F55E in initcudaenv_
> > #19 0x66AE90 in __mp_MOD_mp_start at
mp.f90:184
> > #20 0x66E192 in
__mp_world_MOD_mp_world_start at mp_world.f90:58
> > #21 0x66DCC0 in __mp_global_MOD_mp_startup
at mp_global.f90:65
> > #22 0x4082A0 in pwscf at pwscf.f90:23
> > #23 0x7FB4FF4AFEC4
> > Segmentation fault
> >
> > Kindly help me out in solving the problem. My GPU
details are
> >
> >
+------------------------------------------------------+
> > | NVIDIA-SMI 346.46 Driver
Version: 346.46 |
> >
>
|-------------------------------+----------------------+----------------------+
> > | GPU Name
Persistence-M| Bus-Id Disp.A |
Volatile Uncorr.
> > ECC |
> > | Fan Temp Perf
Pwr:Usage/Cap|
Memory-Usage | GPU-Util
> Compute
> > M. |
> >
>
|===============================+======================+======================|
> > | 0 Tesla C2050
Off |
0000:02:00.0 On |
> > 0 |
> > |
30% 62C P12
N/A / N/A | 87MiB /
2687MiB | 0%
> > Default |
> >
>
+-------------------------------+----------------------+----------------------+
> > | 1 Tesla K20c
Off | 0000:83:00.0
Off |
> > 0 |
> > | 42% 55C P0
46W / 225W | 4578MiB / 4799MiB
| 0%
> > Default |
> >
>
+-------------------------------+----------------------+----------------------+
> > | 2 Tesla K20c
Off | 0000:84:00.0
Off |
> > 0 |
> > | 34% 46C P8
17W / 225W | 14MiB /
4799MiB | 0%
> > Default |
> >
>
+-------------------------------+----------------------+----------------------+
> >
> >
>
+-----------------------------------------------------------------------------+
> > | Processes:
GPU
> > Memory |
> > | GPU
PID Type Process name
Usage
> > |
> >
>
|=============================================================================|
> > | 1
27680
C ./pw-gpu.x
> > 4563MiB |
> >
>
+-----------------------------------------------------------------------------+
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
> --
> Mr. Filippo SPIGA, M.Sc.
> http://fspiga.github.io ~ skype: filippo.spiga
>
> ?Nobody will drive us out of Cantor's paradise.? ~
David Hilbert
>
> *****
> Disclaimer: "Please note this message and any
attachments are CONFIDENTIAL
> and may be privileged or otherwise protected from
disclosure. The contents
> are not to be disclosed to anyone other than the
addressee. Unauthorized
> recipients are requested to preserve this
confidentiality and to advise the
> sender immediately of any error in transmission."
>
>
>
>
>
> ------------------------------
>
> Message: 3
> Date: Sat, 13 Jun 2015 16:38:36 +0100
> From: Samuel Ponc? <samuel.pon at gmail.com>
> Subject: [Pw_forum] Bug (or not) with epsil = .false.
in PH (trunk
> version)
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <
> CAESzT+7K5m6_bMcOxDeDUZu8utANY+mydgZVft+kQq6xg37W7g at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear all,
>
> I found out that it was impossible de make a phonon
calculation without
> calculating the Born effective charge in a
semi-conductor even if we set
> epsil = .false.
>
> This is due to the routine prepare_q.f90 that is called
inside
> do_phonon.f90
> In the routine there is
> IF ( lgamma ) THEN
> !
> IF ( .NOT. lgauss
) THEN
> !
> ! ... in the
case of an insulator at q=0 one has to calculate
> ! ... the
dielectric constant and the Born eff. charges
> ! ... the
other flags depend on input
> !
> epsil =
.TRUE.
> zeu = .TRUE.
> zue = .TRUE.
>
>
> This means that if we compute q=Gamma and if we do not
have
> gaussian-smearing (i.e. an semi-cond or insulator),
then epsil is
> automatically set to TRUE.
>
> I know that physically one should have such LO/TO
splitting but the user
> should be able to choose.
>
> Maybe this forcing could be reported in the input
variable ? or simply put
> the default value to .TRUE. instead of false and not
enforcing that rule?
>
> What do you think?
>
> Best,
>
> Samuel Ponce,
> Department of Materials, University of Oxford
> -------------- next part --------------
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>
> ------------------------------
>
> Message: 4
> Date: Sun, 14 Jun 2015 12:06:37 +0530
> From: Umesh Roy <umesh24crp at gmail.com>
> Subject: [Pw_forum] xml format for dynamical matrix
> To: pw_forum at pwscf.org
> Message-ID:
> <
> CAHj-Tq3jXy3Of2ecE8_nwEL-pnaxzjxD2NihDkOZV-SZYc6eaA at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear All,
> I want to
calculate phonon for q grid nq1=8, nq2=8, nq3=8 for
> Gold. As I run the program for phonon , the dynamical
matrices are written
> in the xml format. So could not able to get the
interatomic force
> constant(IFC) from there. Why are dynamical
matrices written in the xml
> format? How to get IFC from there? Please help.
>
> Thank you in advance.
>
>
>
>
>
>
>
>
>
>
>
*---------------------------------------------------------------------Umesh
> Chandra RoyResearch Scholar, School of Physical
SciencesJawaharlal Nehru
> University, New Delhi-110067,*
>
> *India.*
>
> *Email:umesh24crp at gmail.com
<Email%3Aumesh24crp at gmail.com>*
> *Mobile:+919868022722*
> -------------- next part --------------
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> ------------------------------
>
> Message: 5
> Date: Sun, 14 Jun 2015 08:47:12 +0200
> From: Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr>
> Subject: Re: [Pw_forum] xml format for dynamical
matrix
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <557D2370.3070805 at impmc.upmc.fr>
> Content-Type: text/plain; charset=windows-1252
>
> On 14/06/2015 08:36, Umesh Roy wrote:
> > Dear All,
> > I want to
calculate phonon for q grid nq1=8, nq2=8, nq3=8
> > for Gold. As I run the program for phonon , the
dynamical matrices are
> > written in the xml format. So could not able to
get the interatomic
> > force constant(IFC) from there. Why are
dynamical matrices written in
> > the xml format? How to get IFC from there? Please
help.
>
> If I remember correctly, they are written in xml format
if you use spin
> orbit. But q2r can read them, it does not prevent you
to generate the
> force constants.
>
> As always when asking for help you should provide all
the information
> you dispose, in order to get a meaningful answer. In
particular:
> 1. what you did (i.e. input files, command lines)
> 2. what you got (i.e. output files, matdyn files)
> 3. what you expected to get
> 4. why you think 3 and 4 are different
>
> kind regards
>
>
>
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Universit? Paris 6
> +33 (0)1 44 275 084 / skype: paulatz
> http://www.impmc.upmc.fr/~paulatto/
> 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252
Paris C?dex 05
>
>
>
> ------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
> End of Pw_forum Digest, Vol 95, Issue 13
> ****************************************
>
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------------------------------
Message: 3
Date: Mon, 15 Jun 2015 09:56:20 +0200
From: Andrea Dal Corso <dalcorso at sissa.it>
Subject: Re: [Pw_forum] Bug (or not) with epsil = .false. in
PH (trunk
version)
To: pw_forum at pwscf.org
Message-ID: <1434354980.30354.18.camel at ulisse.cm.sissa.it>
Content-Type: text/plain; charset="UTF-8"
On Sat, 2015-06-13 at 16:38 +0100, Samuel Ponc? wrote:
> Dear all,
>
> I found out that it was impossible de make a phonon
calculation without
> calculating the Born effective charge in a
semi-conductor even if we set
> epsil = .false.
>
> This is due to the routine prepare_q.f90 that is called
inside do_phonon.f90
> In the routine there is
> IF ( lgamma ) THEN
> !
> IF ( .NOT. lgauss
) THEN
> !
> ! ... in the
case of an insulator at q=0 one has to calculate
> ! ... the
dielectric constant and the Born eff. charges
> ! ... the
other flags depend on input
> !
> epsil =
.TRUE.
> zeu = .TRUE.
> zue = .TRUE.
>
>
> This means that if we compute q=Gamma and if we do not
have
> gaussian-smearing (i.e. an semi-cond or insulator),
then epsil is
> automatically set to TRUE.
>
> I know that physically one should have such LO/TO
splitting but the user
> should be able to choose.
>
> Maybe this forcing could be reported in the input
variable ? or simply put
> the default value to .TRUE. instead of false and not
enforcing that rule?
>
> What do you think?
This is true only when ldisp=.TRUE.. If you do a phonon
calculation at
gamma with ldisp=.FALSE. you can set/unset the dielectric
constant
calculation with the flag epsil.
It has to be like this, otherwise the dispersion would show
a jump at
gamma and the interpolation would not work.
HTH,
Andrea
>
> Best,
>
> Samuel Ponce,
> Department of Materials, University of Oxford
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
--
Andrea Dal Corso
Tel. 0039-040-3787428
SISSA, Via Bonomea 265
Fax. 0039-040-3787249
I-34136 Trieste (Italy)
e-mail: dalcorso at sissa.it
------------------------------
Message: 4
Date: Mon, 15 Jun 2015 01:56:02 -0700
From: Yusuf Zuntu <yzunt at yahoo.com>
Subject: Re: [Pw_forum] Pw_forum Digest, Vol 95, Issue 11
To: pw_forum at pwscf.org
Message-ID:
<1434358562.27814.YahooMailBasic at web140701.mail.bf1.yahoo.com>
Content-Type: text/plain; charset="iso-8859-1"
Topic:
total magnetization and absolute
magnetization quenched.
Dear Quantum Espresso users,
Can some one bail me out of this problem. In trying to
repeat some calculations of this article "http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.108.197207",
an unexpected magnetic behavior manifest between relax and
scf calculations. Below are the details of the output:
Relax calculation
the Fermi energy is -3.1983 ev
! total energy
= -158.20644301 Ry
Harris-Foulkes
estimate = -158.20644301 Ry
estimated scf accuracy
< 3.5E-09 Ry
total all-electron energy =
-633.159253 Ry
The total energy is the sum of the
following terms:
one-electron contribution =
-664.83395884 Ry
hartree contribution
= 338.58658021 Ry
xc contribution
=
-32.69935803 Ry
ewald contribution
= 252.19023776 Ry
one-center paw
contrib. =
-51.45032393 Ry
smearing contrib.
(-TS) =
0.00037981 Ry
total magnetization
= 1.00 Bohr
mag/cell
absolute magnetization
= 1.08 Bohr mag/cell
convergence has been achieved
in 5 iterations
Forces acting on atoms (Ry/au):
negative rho (up, down):
3.821E-04 3.015E-04
atom 1 type
1 force =
-0.00036461 -0.00034233
0.00000075
atom 2 type
1 force = -0.00062903
0.00015488 0.00000019
atom 3 type
2 force = -0.00013486
0.00026628 -0.00000034
atom 4 type
1 force =
0.00046437 -0.00072125 -0.00000023
atom 5 type
2 force =
0.00015269 -0.00004785 -0.00000012
atom 6 type
1 force =
0.00025566
0.00039710 -0.00000008
atom 7 type
2 force =
0.00025578
0.00029316 -0.00000017
Total force =
0.001377 Total SCF
correction = 0.000117
entering subroutine stress ...
negative rho (up, down):
3.821E-04 3.015E-04
total stress (Ry/bohr**3)
(kbar)
P= -1.16
-0.00001005 0.00000007
-0.00000000
-1.48 0.01
-0.00
0.00000007
-0.00001037 0.00000000
0.01 -1.53
0.00
-0.00000000 0.00000000
-0.00000322
-0.00 0.00
-0.47
bfgs converged
in 7 scf cycles and 6 bfgs
steps
(criteria: energy <
1.0E-04, force < 1.0E-03)
End of BFGS Geometry Optimization
Final
energy = -158.2064430134 Ry
Begin final coordinates
ATOMIC_POSITIONS (angstrom)
C 0.000169362
-0.049027525 2.000001268
C
1.246828369 0.669477960 2.000001487
N
2.420687939 0.008258827 1.999996634
C
3.593997961 0.670979132 2.000002839
N
3.579281825 2.018019377 1.999998410
C
2.419168269 2.703396539 2.000003594
N
1.259866274 2.016895690 1.999995769
End final coordinates.
SCF calculation:
the Fermi energy is -3.3467 ev
! total energy
= -110.83170176 Ry
Harris-Foulkes
estimate = -110.83170172 Ry
estimated scf accuracy
< 0.00000008 Ry
The total energy is the sum of the
following terms:
one-electron contribution =
-665.86218544 Ry
hartree contribution
= 338.49928445 Ry
xc contribution
=
-35.54208467 Ry
ewald contribution
= 252.07341919 Ry
smearing contrib.
(-TS) = -0.00013530 Ry
total magnetization
= -0.00 Bohr mag/cell
absolute magnetization
= 0.00 Bohr mag/cell
convergence has been achieved
in 14 iterations.
Input files for relax and scf attached.
Yusuf Zuntu
Postgraduate Student
Universiti Sains Malaysia
--------------------------------------------
On Fri, 6/12/15, pw_forum-request at pwscf.org
<pw_forum-request at pwscf.org>
wrote:
Subject: Pw_forum Digest, Vol 95, Issue 11
To: pw_forum at pwscf.org
Date: Friday, June 12, 2015, 6:00 PM
Send Pw_forum mailing list
submissions to
??? pw_forum at pwscf.org
To subscribe or unsubscribe via the World Wide Web, visit
??? http://pwscf.org/mailman/listinfo/pw_forum
or, via email, send a message with subject or body 'help'
to
??? pw_forum-request at pwscf.org
You can reach the person managing the list at
??? pw_forum-owner at pwscf.org
When replying, please edit your Subject line so it is more
specific
than "Re: Contents of Pw_forum digest..."
Today's Topics:
???1. Re: total magnetization and absolute
magnetization (Elham)
???2. Re: total magnetization and absolute
magnetization
? ? ? (Arles V. Gil Rebaza)
???3. looking for optimal k-point sampling
specific to??? monoclinic
? ? ? cells (Manuel P?rez Jigato)
???4. spin polarization (Tayebeh Roohande)
???5. Re: PLUMED and Quantum-ESPRESSO (Paolo
Giannozzi)
???6. Re: spin polarization (Mostafa
Youssef)
----------------------------------------------------------------------
Message: 1
Date: Thu, 11 Jun 2015 14:49:51 +0430
From: Elham <e.chemistry83 at gmail.com>
Subject: Re: [Pw_forum] total magnetization and absolute
magnetization
To: pw_forum at pwscf.org
Message-ID:
???
<CAMCFADR0a7v2u8UmtmnwLkR0on_mYkWjHO+cCBoCYe01aO80LA at mail.gmail.com>
Content-Type: text/plain; charset="utf-8"
Dear Rebaza
Thanks so much
I changed the smearing tag to "mv" or "mp" and didn't see
changed result
and so I use? "smearing tag= fd"? job not
converged.
yes my system is metal I increase degauss to 0.005
result
don't changed in
addition (-TS) is increased.
I change starting magnetization for atoms in input for all
atoms and
obtain different total magnetization and absolute
magnetization.
which of them is true?I confuse in the spin polarized
calculation
total magnetization=0 and? absolute
magnetization=1.44
This is false ?
I attach files.
Thanks so much
Best Regards
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------------------------------
Message: 2
Date: Thu, 11 Jun 2015 08:29:15 -0300
From: "Arles V. Gil Rebaza" <arvifis at gmail.com>
Subject: Re: [Pw_forum] total magnetization and absolute
magnetization
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID:
??? <CABEdBFMJ-qUmpQjS9VQuNnmXzqM82_VXWxDr7TrCGeopv3xubg at mail.gmail.com>
Content-Type: text/plain; charset="utf-8"
Dear Elham, the smearing contribution (-TS) not exactly
must
be zero, at
least in metallic systems. If your system hace C, Fe, N
and
O atoms. I
think that starting_magnetizacion = 0 1 0 0 is the correct
configuration,
because only Fe atoms have magnetic behavior, what is the
magnetic moment
per atom.?. So, do you expect some value of the total
magnetization.?
could you provide me your whole input file, please.
Best
PhD. Arles V. Gil Rebaza
Instituto de F?sica La Plata
La Plata - Argentina
2015-06-11 7:19 GMT-03:00 Elham <e.chemistry83 at gmail.com>:
> Dear Rebaza
> Thanks so much
>
> I changed the smearing tag to "mv" or "mp" and didn't
see changed result
> and so I use? "smearing tag= fd"? job not
converged.
>
>? yes my system is metal I increase degauss to
0.005 result don't changed
> in addition (-TS) is increased.
>
> I change starting magnetization for atoms in input
for
all atoms and
> obtain different total magnetization and absolute
magnetization.
> which of them is true?I confuse in the spin polarized
calculation
>
>? total magnetization=0 and? absolute
magnetization=1.44
>
> This is false ?
> I attach files.
>
> Thanks so much
>
> Best Regards
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
--
###--------->???Arles
V.???<---------###
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Message: 3
Date: Thu, 11 Jun 2015 15:39:37 +0200
From: Manuel P?rez Jigato <manuel.perez at list.lu>
Subject: [Pw_forum] looking for optimal k-point sampling
specific to
??? monoclinic cells
To: "PWSCF Forum" <pw_forum at pwscf.org>
Message-ID:
??? <OF8B1EAA47.37DC3D11-ONC1257E61.004A5309-C1257E61.004B1F48 at list.lu>
Content-Type: text/plain; charset="iso-8859-1"
hello
I would like to locate a good reference/thesis etc with a
description of
k-point sampling appropriate/specific to
monoclinic cells, if that exists at all. In case there
exists any rule of
thumb, general knowledge etc, I would appreciate that
After looking into the literature, I cannot really say
there
is anything
specific, ie everything is too general as to identify a
good
strategy to choose your k-point set
After some experimenting, it seems to me it would be
really
cumbersome to
determine an optimal/converged set of k-points, for
instance,
whether using shifted Monkhorst-Pack sets with even
parameters or
gamma-point centred odd numbers?
thanks in advance
Manuel
Dr Manuel P?rez Jigato, Charg? de Recherche
Luxembourg Institute of Science and Technology (LIST)
Materials Research and Technology (MRT)
41 rue du Brill
L-4422 BELVAUX
Grand-Duch? de Luxembourg
Tel (+352) 47 02 61 - 584
Fax (+352) 47 02 64
e-mail? manuel.perez at list.lu
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Message: 4
Date: Thu, 11 Jun 2015 20:47:23 +0430
From: Tayebeh Roohande <t.roohande at gmail.com>
Subject: [Pw_forum] spin polarization
To: pw_forum at pwscf.org
Message-ID:
???
<CAObL156=6E7r7V5CcKPs7sfiVMFnpPtzOncuiCwKm0AuBbRO=Q at mail.gmail.com>
Content-Type: text/plain; charset="utf-8"
Dear Quantum-ESPRESSO users and developers,
I want to optimize lattice parameter of my
structure(SrCoO3). I calculated
(relaxation)? . The lattice parameter was varied in
steps of 0.005 angstrom
.For magnetization of cobalt? ,I used "start
magnetization"? for Co? . but
in others papers lattice parameter of SrCO3 is reported
by? Co ion
multiplicity(spin state of cobalt)!! for example for Co
ion
multiplicity 4
,lattice parameter is 3.90 and for Co ion multiplicity 6,
lattice parameter
is 3.954!!
How Co ion multiplicity in input of? relax
calculation(PW.X) is effected?
here i attached input file of relax(for optimization
of? lattice parameter)
Sincerely
Tayebeh Roohandeh
modares university-IRAN
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Message: 5
Date: Thu, 11 Jun 2015 22:10:55 +0200
From: Paolo Giannozzi <p.giannozzi at gmail.com>
Subject: Re: [Pw_forum] PLUMED and Quantum-ESPRESSO
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID:
??? <CAPMgbCtKd6Vaz8TEwmw+Q4f4jBkZ+jm4hGcJmO1bWi6PCwGYyA at mail.gmail.com>
Content-Type: text/plain; charset="utf-8"
The patch for plumed v.1.3? was just updated in the svn
version (to be
released on june 20) and should work for CP as well. The
patch for plumed
v.2.0.5 may require some more work.
Paolo
On Wed, Jun 10, 2015 at 4:55 PM, Giovanni La Penna <glapenna at iccom.cnr.it>
wrote:
>
> Dear Quantum-ESPRESSO users and developers,
>
> The patch to plug PLUMED 2.0.5 into quantum-espresso
5.0.2
> (as released in the PLUMED 2.0.5 distribution)
> works only on the PW code. Does this mean that any
project
> to plug PLUMED 2.0 into the Quantum-ESPRESSO CP code
> has been abandoned? I hope not.
> Any experimental patch of PLUMED 2.0 (PLUMED 1.0
works
> fine) for Quantum-ESPRESSO/CP (5.0.2 or later)
> is welcome for testing.
>
> Thank you,
>
>???Giovanni La Penna
>
> National research council of Italy (CNR)
> Institute for chemistry of organometallic compounds
(ICCOM)
> Sesto Fiorentino (Firenze), Italy
> tel.: +39 0555225264 / skype: giovannilapenna
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
--
Paolo Giannozzi, Dept.
Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
hone +39-0432-558216, fax +39-0432-558222
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Message: 6
Date: Fri, 12 Jun 2015 02:19:26 +0000
From: Mostafa Youssef <myoussef at mit.edu>
Subject: Re: [Pw_forum] spin polarization
To: "pw_forum at pwscf.org"
<pw_forum at pwscf.org>
Message-ID:
??? <0AE34FFC1339F64387D182A8D7E4D99B50D828A6 at OC11EXPO27.exchange.mit.edu>
Content-Type: text/plain; charset="iso-8859-1"
Hi Tayebeh
I think all what you need to calculate a helix of magntic
moments for Co ions in? SrCO3 would be:
1- Noncollinear calculations.
2- A larger supercell to accommodate the helix.
3- Fully relativistic pseudopotentials (such as those in
Pslib)
4- Define different Co species each with different
direction
for the magnetic moment
5- You might also wish to use vc_relax rather than relax
with cell_dofree to fix the volume but vary the shape of
the
cell. Or just vc_relax if you want to get a quick answer.
I think all these ingredients are available and Pwscf is
ready to tackle SrCO3 !
Mostafa Youssef
MIT
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Message: 5
Date: Mon, 15 Jun 2015 11:34:53 +0200
From: Paolo Giannozzi <p.giannozzi at gmail.com>
Subject: Re: [Pw_forum] Pw_forum Digest, Vol 95, Issue 11
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID:
<CAPMgbCvZLUBENKz9JJpYCpBd_Sy0oj2xAELE9_WXd4JsAzTOyg at mail.gmail.com>
Content-Type: text/plain; charset="utf-8"
On Mon, Jun 15, 2015 at 10:56 AM, Yusuf Zuntu <yzunt at yahoo.com>
wrote:
Input files for relax and scf attached.
>
they use different pseudopotentials and k-points
P.
--
Paolo Giannozzi, Dept.
Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
hone +39-0432-558216, fax +39-0432-558222
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