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 <[email protected]> wrote: > Send users mailing list submissions to > [email protected] > > To subscribe or unsubscribe via the World Wide Web, visit > https://lists.quantum-espresso.org/mailman/listinfo/users > or, via email, send a message with subject or body 'help' to > [email protected] > > You can reach the person managing the list at > [email protected] > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of users digest..." > > > Today's Topics: > > 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" <[email protected]> > To: "[email protected]" > <[email protected]> > Subject: [QE-users] Error in routine seqopn after BFGS optimzation > Message-ID: <[email protected]> > 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 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20231116/3b92d3d3/attachment-0001.html > > > > ------------------------------ > > Message: 2 > Date: Fri, 17 Nov 2023 00:48:45 -0500 > From: Rameswar Bhattacharjee <[email protected]> > To: [email protected] > Subject: [QE-users] Parity check of wave function > Message-ID: <[email protected]> > 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 > > ------------------------------ > > Subject: Digest Footer > > _______________________________________________ > > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating > effects that the Russian military offensive has on their > country and on the free and peaceful scientific, cultural, > and economic cooperation amongst peoples. > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > > ------------------------------ > > End of users Digest, Vol 196, Issue 15 > ************************************** >
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
