[QE-users] users Digest, Vol 196, Issue 15

[Dr.Aniruddh Bahadur Yadav]

Any one can tell me how to install QE on ubuntu  running  on virtual machine

Dr. Aniruddh Bahadur Yadav

Sr. Assistant Professor

Department of Electronics Communication Engineering

Velagapudi Ramakrishna Siddhartha Engineering College
(Autonomous) Kanuru , Vijayawada
Andhra Pradesh - 520007,INDIA


On Fri, Nov 17, 2023 at 4:30 PM <users-request at lists.quantum-espresso.org>
wrote:

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> Today's Topics:
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>    1. Error in routine seqopn after BFGS optimzation (Akhil g.nair)
>    2. Parity check of wave function (Rameswar Bhattacharjee)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Thu, 16 Nov 2023 13:47:32 +0000 (UTC)
> From: "Akhil g.nair" <akhilg.nair at yahoo.in>
> To: "users at lists.quantum-espresso.org"
>         <users at lists.quantum-espresso.org>
> Subject: [QE-users] Error in routine seqopn after BFGS optimzation
> Message-ID: <48632059.2544929.1700142452033 at mail.yahoo.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Sir/Madam,
> I use an HPC Linux-based system for the QE calculation.
> Following is my input file:
> "&CONTROL? ? calculation? ?= "relax"? ? forc_conv_thr =? 1.00000e-03? ?
> max_seconds? ?=? 2.41920e+08? ? nstep? ? ? ? ?= 500? ? pseudo_dir? ? = "."?
> ? outdir? ? ? ? = "./"? ? restart_mode? = "from_scratch"/
> &SYSTEM? ? a? ? ? ? ? ? ? ? ? ? ? ? ?=? 1.02200e+01? ? c? ? ? ? ? ? ? ? ?
> ? ? ? ?=? 8.50000e+00? ? constrained_magnetization = "none"? ? degauss? ? ?
> ? ? ? ? ? ? ?=? 2.00000e-02? ? ecutrho? ? ? ? ? ? ? ? ? ?=? 6.37306e+02? ?
> ecutwfc? ? ? ? ? ? ? ? ? ?=? 7.08118e+01? ? ibrav? ? ? ? ? ? ? ? ? ? ?= 6?
> ? nat? ? ? ? ? ? ? ? ? ? ? ?= 96? ? nbnd? ? ? ? ? ? ? ? ? ? ? = 1344? ?
> nosym? ? ? ? ? ? ? ? ? ? ?= .TRUE.? ? noinv ? ? ? = .TRUE.? ? nspin? ? ? ?
> ? ? ? ? ? ? ?= 2? ? ntyp? ? ? ? ? ? ? ? ? ? ? = 2? ? occupations? ? ? ? ? ?
> ? ?= "smearing"? ? smearing? ? ? ? ? ? ? ? ? = "marzari-vanderbilt"? ?
> starting_magnetization(1) =? 0.00000e+00? ? starting_magnetization(2) =?
> 2.00000e-01? ? starting_magnetization(3) =? 0.00000e+00/
> &ELECTRONS? ? conv_thr? ? ? ? ?=? 1.00000e-06? ? diago_david_ndim = 4? ?
> diagonalization? = "david"? ? electron_maxstep = 500? ? mixing_beta? ? ? =?
> 2.00000e-01? ? mixing_mode? ? ? = "local-TF"? ? mixing_ndim? ? ? = 10? ?
> startingpot? ? ? = "atomic"? ? startingwfc? ? ? = "atomic+random"/
> &IONS? ? ion_dynamics = "bfgs"/
> K_POINTS {automatic}?3? 3? 3? 0 0 0
> ATOMIC_SPECIESFe? ? ?55.84500? Fe.upfB? ? ? 10.81100? B.upf
> ATOMIC_POSITIONS {crystal}Fe? ? ? 0.079050? ?0.329050? ?0.000000Fe? ? ?
> 0.420950? ?0.170950? ?0.000000..."
>
> After the completion of the BFGS optimization, it shows an error which
> reads;?"? ? ?Error in routine seqopn (90):? ? ?error opening
> ./pwscf.restart137
> "?Please help me in this regard.
> Thank youAkhilHBNI, INDIA
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> ------------------------------
>
> Message: 2
> Date: Fri, 17 Nov 2023 00:48:45 -0500
> From: Rameswar Bhattacharjee <rb1820 at georgetown.edu>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] Parity check of wave function
> Message-ID: <4348640C-19AF-4F35-AFDC-C62E02828892 at georgetown.edu>
> Content-Type: text/plain; charset=us-ascii
>
> Hi Everyone,
> I want to check the parity of wave function if it is +1 or -1. This
> information is needed to determine the topological nature of a system.
>
> Can anyone please let me know if this can be done in QE? Also if there are
> programs available for post processing for that, please suggest.
>
> Your suggestion would be highly appreciated.
>
> Thanks
> Rameswar
> Georgetown University
> Dept of Chemistry
>
>
> Sent from my iPhone
>
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> End of users Digest, Vol 196, Issue 15
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