[Pw_forum] Pw_forum Digest, Vol 83, Issue 12
Anik Shrivastava
anikshrivastava05 at gmail.com
Thu Jun 12 13:08:01 CEST 2014
Hii Apsi
Thank you for answering, all i wanted to say that as i kept initial
temperature 1600K for my system, so temperature should reach 1600K at
first and then it should come down, as i kept Delta-T= -400.D0 ( for
delta-T=50,100 etc system is not converging ),but temperature is shooting
up and reaches around 6000K when ion_temperature='Reduce-T' and if I keep
ion_temperature='rescale-V' or rescale-T,system doesn't converge, and if i
use ion_temperature=berensden or andersen then temperature is reaches
2500K.so my questions are
1. is it necessary for system to be big enough, to full fill the heating
and cooling conditions?
2. How these heating schemes are different as they all have different
outcomes ?
Thanks in advance
> &control
> calculation='md'
> restart_mode='from_scratch',
> prefix = 'Si'
> pseudo_dir = '/home/metal/Desktop/espresso-
5.0.2/pseudo',
> outdir='./',
> dt=10,
> nstep=500,
> disk_io='high'
> /
> &system
> ibrav= 1, celldm(1)=10.18, nat= 8, ntyp= 1,
> ecutwfc = 35.0, nosym=.true.
> /
> &electrons
> conv_thr = 1.0d-8,
> mixing_beta = 0.7
>
> /
> &ions
> ion_dynamics='verlet'
> pot_extrapolation='second-order'
> wfc_extrapolation='second-order'
> ion_temperature='reduce-T'
> tempw=1600.D0
> delta_t=-400.D0
> nraise=20
>
> /
> ATOMIC_SPECIES
> Si 28.086 Si.pz-vbc.UPF
>
> Si -0.123 -0.123 -0.123
> Si 0.377 0.377 -0.123
> Si 0.377 -0.123 0.377
> Si -0.123 0.377 0.377
> Si 0.123 0.123 0.123
> Si 0.623 0.623 0.123
> Si 0.623 0.123 0.623
> Si 0.123 0.623 0.623
> K_POINTS {automatic}
> 1 1 1 0 0 0
>
Anik shrivastava
Senior Research Fellow
Naval Materials Research Lab,DRDO
Mumbai-400085
India
On Thu, Jun 12, 2014 at 3:30 PM, <pw_forum-request at pwscf.org> wrote:
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> Today's Topics:
>
> 1. Re: Problem in running and saving programmes in pwgui
> (siddheshwar chopra)
> 2. help (Anik Shrivastava)
> 3. Re: help (Ari P Seitsonen)
> 4. What is the differences in the three magnetic moments? (Pang Rui)
> 5. Transmission from PWCOND (Vladislav Borisov)
> 6. smearing contrib. (-TS) (Uri Argaman)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Wed, 11 Jun 2014 17:16:29 +0530
> From: siddheshwar chopra <sidhusai at gmail.com>
> Subject: Re: [Pw_forum] Problem in running and saving programmes in
> pwgui
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <
> CAMWZ2me69G5AJ3csA7WYxKdvXx2hC7PKmvWukmBw21KsANDFvQ at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Hello priya,
> It seems like root permission issue. Check the permission status..
>
> Kind Regards,
> On Jun 11, 2014 1:32 PM, "priya kaushik" <kaushik.priyadarshni at gmail.com>
> wrote:
>
> > Hello QE user,
> > I am very new to QuamntumEspresso software.i am not able to save input
> > file in pWgui.
> > Please tell me the necessary conditions and neccesary environment
> > variables required for saving and running input file.
> >
> > Following is the which i am getting when saving the pwgui input file
> > couldn't open "/usr/local/share/espresso-4.1.2/PWgui-4.1.1/qq/pp.in":
> > permission denied
> > couldn't open "/usr/local/share/espresso-4.1.2/PWgui-4.1.1/qq/pp.in":
> > permission denied
> > while executing
> > "open $filename $flag"
> > (procedure "::tclu::writeFile" line 11)
> > invoked from within
> > "::tclu::writeFile $file $OutputContent w "
> > (object "::guib::PWmoduleObj1" method "::guib::moduleObj::save" body
> > line 3)
> > invoked from within
> > "save $sfile"
> > (object "::guib::PWmoduleObj1" method "::guib::moduleObj::saveAs"
> body
> > line 15)
> > invoked from within
> > "::guib::PWmoduleObj1 saveAs {{{PW.X Input Files} {*.pw.in *.pw.inp}}
> > {{Input Files} {*.in *.inp} }
> > {{All Files} * ..."
> > (in namespace eval "::guib" script line 1)
> > invoked from within
> > "namespace eval ::guib [list $moduleObj saveAs $fileTypes]"
> > (object "::gUI0" method "::guib::GUI::saveAs" body line 8)
> > invoked from within
> > "saveAs"
> > (object "::gUI0" method "::guib::GUI::save" body line 7)
> > invoked from within
> > "::gUI0 save"
> > (in namespace inscope "::guib::GUI" script line 1)
> > invoked from within
> > "namespace inscope ::guib::GUI {::gUI0 save}"
> > invoked from within
> > ".gui0.shellchildsite.menubar.menubar.file.menu invoke active"
> > ("uplevel" body line 1)
> > invoked from within
> > "uplevel #0 [list $w invoke active]"
> > (procedure "tk::MenuInvoke" line 50)
> > invoked from within
> > "tk::MenuInvoke .gui0.shellchildsite.menubar.menubar.file.menu 1"
> > (command bound to the event)
> >
> >
> >
> > Regards
> > Priya
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
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> ------------------------------
>
> Message: 2
> Date: Wed, 11 Jun 2014 18:58:16 +0530
> From: Anik Shrivastava <anikshrivastava05 at gmail.com>
> Subject: [Pw_forum] help
> To: pw_forum at pwscf.org
> Message-ID:
> <
> CAH_pNQy2aP1zktjiThouRFpRqwufPdA8BWGJCsCoczNkrkw-bw at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear all
> The program mentioned below is for heating and quenching of cooling, i have
> some question regarding this, please tell me what mistake am i doing.
>
> 1This system doesn't quench and show higher temperature at the end,say
> initial temp is 1600K and, End temperature is around 6000K, when is using
> 'reduced-T' ,and around 2500K when berendsen is used, except these two, if
> i use any different way i.e rescaling etc. then system would not be
> converge,
>
> *why?*
> 2.If i choose deltaT and nraise less than 400 and 20 respectively then
> system doesn't converge ????
>
>
> Thanks in advance
>
>
>
> &control
> calculation='md'
> restart_mode='from_scratch',
> prefix = 'Si'
> pseudo_dir = '/home/metal/Desktop/espresso-5.0.2/pseudo',
> outdir='./',
> dt=10,
> nstep=500,
> disk_io='high'
> /
> &system
> ibrav= 1, celldm(1)=10.18, nat= 8, ntyp= 1,
> ecutwfc = 35.0, nosym=.true.
> /
> &electrons
> conv_thr = 1.0d-8,
> mixing_beta = 0.7
>
> /
> &ions
> ion_dynamics='verlet'
> pot_extrapolation='second-order'
> wfc_extrapolation='second-order'
> ion_temperature='reduce-T'
> tempw=1600.D0
> delta_t=-400.D0
> nraise=20
>
> /
> ATOMIC_SPECIES
> Si 28.086 Si.pz-vbc.UPF
>
> Si -0.123 -0.123 -0.123
> Si 0.377 0.377 -0.123
> Si 0.377 -0.123 0.377
> Si -0.123 0.377 0.377
> Si 0.123 0.123 0.123
> Si 0.623 0.623 0.123
> Si 0.623 0.123 0.623
> Si 0.123 0.623 0.623
> K_POINTS {automatic}
> 1 1 1 0 0 0
>
>
>
> Anik shrivastava
> Senior Research Fellow
> Naval Materials Research Lab,DRDO
> Mumbai-400085
> India
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> ------------------------------
>
> Message: 3
> Date: Wed, 11 Jun 2014 19:15:42 +0200 (CEST)
> From: Ari P Seitsonen <Ari.P.Seitsonen at iki.fi>
> Subject: Re: [Pw_forum] help
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <alpine.LSU.2.00.1406111908460.57549 at pcihserv.uzh.ch>
> Content-Type: text/plain; charset="utf-8"
>
>
> Dear Anik shrivastava,
>
> I do not fully understand your questions, but small comments: So far as
> I remember the system of eight atoms of silicon is not stable in the
> diaomd structure if using only the Gamma point; this might thus lead to
> an increase of the ionic temperature. If the ionic temperature is very
> high, like 6000 K, the system is probably metallic and a fractional
> occupation should be used (and possibly a smaller 'mixing_beta').
>
> I would start by trying to increase the size of the system or the number
> of k points - preferably the former, as that would lead to a bit more
> physical dynamics. I would also try reducing the value of 'delta_t', as
> 400 K sounds quite a lot to me.
>
> Greetings from Zurich,
>
> apsi
>
>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
> Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
> Institut f?r Chemie der Universit?t Z?rich, CH-8057 Z?rich
> Tel: +41 44 63 54 497 / Mobile: +41 79 71 90 935
>
>
> On Wed, 11 Jun 2014, Anik Shrivastava wrote:
>
> > Dear all
> > The program mentioned below is for heating and quenching of cooling, i
> have
> > some question regarding this, please tell me what mistake am i doing.
> >
> > 1This system doesn't quench and show higher temperature at the end,say
> > initial temp is 1600K and, End temperature is around 6000K, when is using
> > 'reduced-T' ,and around 2500K when berendsen is used, except these two,
> if i
> > use any different way i.e rescaling etc. then system would not be
> converge,
> > why?
> >
> > 2.If i choose deltaT and nraise less than 400 and 20 respectively then
> > system doesn't converge ????
> >
> >
> > Thanks in advance
> >
> > &control
> > calculation='md'
> > restart_mode='from_scratch',
> > prefix = 'Si'
> > pseudo_dir = '/home/metal/Desktop/espresso-5.0.2/pseudo',
> > outdir='./',
> > dt=10,
> > nstep=500,
> > disk_io='high'
> > /
> > &system
> > ibrav= 1, celldm(1)=10.18, nat= 8, ntyp= 1,
> > ecutwfc = 35.0, nosym=.true.
> > /
> > &electrons
> > conv_thr = 1.0d-8,
> > mixing_beta = 0.7
> >
> > /
> > &ions
> > ion_dynamics='verlet'
> > pot_extrapolation='second-order'
> > wfc_extrapolation='second-order'
> > ion_temperature='reduce-T'
> > tempw=1600.D0
> > delta_t=-400.D0
> > nraise=20
> >
> > /
> > ATOMIC_SPECIES
> > Si 28.086 Si.pz-vbc.UPF
> >
> > Si -0.123 -0.123 -0.123
> > Si 0.377 0.377 -0.123
> > Si 0.377 -0.123 0.377
> > Si -0.123 0.377 0.377
> > Si 0.123 0.123 0.123
> > Si 0.623 0.623 0.123
> > Si 0.623 0.123 0.623
> > Si 0.123 0.623 0.623
> > K_POINTS {automatic}
> > 1 1 1 0 0 0
> >
> >
> >
> > Anik shrivastava
> > Senior Research Fellow
> > Naval Materials Research Lab,DRDO
> > Mumbai-400085
> > India
> >
> >
>
> ------------------------------
>
> Message: 4
> Date: Thu, 12 Jun 2014 02:54:18 +0800
> From: Pang Rui <pang.r at sustc.edu.cn>
> Subject: [Pw_forum] What is the differences in the three magnetic
> moments?
> To: <pw_forum at pwscf.org>
> Message-ID: <179225815c50107e2577a4be294658f8 at 127.0.0.1>
> Content-Type: text/plain; charset=UTF-8
>
> Dear all
> I found if the Hubbard term was swiched on, there would be data of atomic
> magnetic moments in the *.out file. So does the noncolinear term. And as
> the userguide suggests, the magnetic moments can be calculated with
> projwfc.x. after a spin polarized calculation.
> So What is the difference in these three magnetic moments? Which one
> should be used?
>
> Best wishes
> Pang Rui
>
> --
> Department of Physics, South University of Science and Technology of China
>
>
> ------------------------------
>
> Message: 5
> Date: Thu, 12 Jun 2014 08:38:31 +0200
> From: Vladislav Borisov <vborisov at mpi-halle.mpg.de>
> Subject: [Pw_forum] Transmission from PWCOND
> To: pw_forum at pwscf.org
> Message-ID: <e99409ee66e329da56c59effeb2a7df3 at mpi-halle.mpg.de>
> Content-Type: text/plain; charset=UTF-8; format=flowed
>
> Dear all,
>
> I calculate the spin-polarized transmission for a tunnel junction
> using the PWCOND code. The calculation is performed for each k-point
> in the irreducible part of the Brillouin Zone separately.
> At the end of each output file one sees the contributions to the
> transmission from different propagating states (an example is shown
> below for the 5.0.1 version of the code).
>
> ************************************************************
> The input for PWCOND:
>
> &inputcond
> outdir = '/scratch/vborisov/tmp/test/',
> prefixl = 'lead',
> prefixs = 'scat',
> tran_file = 'T-k1.Ef'
> ikind = 1,
> iofspin = 1,
> energy0 = 0.00d0,
> denergy = -0.01d0,
> ewind = 2.d0,
> epsproj = 1.d-7,
> delgep = 1.d-7,
> cutplot = 3.d0,
> nz1 = 22,
> bds = 9.667070904
> /
> 1
> 0.00347222 0.00694445 1
> 1
>
>
> A part of the output:
>
> --- E-Ef = 0.0000000 k = 0.0034722 0.0069444
> --- ie = 1 ik = 1
> Nchannels of the left tip = 1
> Right moving states:
> k1(2pi/a) k2(2pi/a) E-Ef (eV)
> -0.3924556 0.0000000 0.0000000
> Left moving states:
> k1(2pi/a) k2(2pi/a) E-Ef (eV)
> 0.3924556 0.0000000 0.0000000
>
> to transmit
> Band j to band i transmissions and reflections:
> j i |T_ij|^2 |R_ij|^2
>
> 1 --> 1 0.00014 0.99986
> Total T_j, R_j = 0.00014 0.99986
>
> E-Ef(ev), T = 0.0000000 0.0001402
> Eigenchannel decomposition:
> # 1 0.00000 0.00014
> 1.00000
> T_tot 0.00000 0.28041E-03
>
> ************************************************************
>
> From this output, one would conclude that the transmission for
> this k-point equals 0.1402E-03. However, after this result comes
> also the eigenchannel decomposition and the T_tot value, which
> is twice as large and equals 0.28041E-03. The same behavior is
> observed for every other k-point. However, this discrepancy
> does not appear for the CVS version of the code.
>
> Where does this factor of 2 come from in the older version?
> Do the values of T_tot in these two versions always differ
> by the same factor of 2?
>
> I would very much appreciate any assistance with this problem.
>
>
> With kind regards,
> Vladislav Borisov
>
> Max Planck Institute of Microstructure Physics
> Weinberg 2, 06120, Halle (Saale), Germany
> Tel No: +49 345 5525448
> Fax No: +49 345 5525446
> Email: vborisov at mpi-halle.mpg.de
>
>
>
> ------------------------------
>
> Message: 6
> Date: Thu, 12 Jun 2014 11:37:04 +0300
> From: Uri Argaman <argamanu at post.bgu.ac.il>
> Subject: [Pw_forum] smearing contrib. (-TS)
> To: pw_forum at pwscf.org
> Message-ID:
> <CA+6Rk3xHUpJvEWTK1-0vxptUJ-TQ9t=YJhwG=
> c3sbRAqhnyJjg at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear QE users and developers
> I am doing calculations with QE of omega phase of titanium (hexagonal phase
> with 3 atoms per primitive unit cell). I am doing this calculations with
> both Methfessel-Paxton and Fermi-Dirac smearing. In both calculations I
> have got negative entropy (from PW output):
> with Methfessel-Paxton Smearing:
> smearing contrib. (-TS) = 0.00007877 Ry
> and with Fermi-Dirac smearing:
> smearing contrib. (-TS) = 0.00000254 Ry
> why does it happen?
>
> best regards
> Uri Argaman
> Ben-Gurion University
> Israel
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>
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> End of Pw_forum Digest, Vol 83, Issue 12
> ****************************************
>
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