forum@abinit.org
Subject: The ABINIT Users Mailing List ( CLOSED )
List archive
- From: Julie Smart <smart.julie@rocketmail.com>
- To: forum@abinit.org
- Subject: [abinit-forum] Problem with broyden/md steps
- Date: Mon, 5 Jan 2009 03:32:58 +0800 (CST)
- Domainkey-signature: a=rsa-sha1; q=dns; c=nofws; s=s1024; d=rocketmail.com; h=X-YMail-OSG:Received:X-Mailer:Date:From:Subject:To:MIME-Version:Content-Type:Message-ID; b=hei+4eHOLoKEKt0MLQY/MZxWDGmHyiyI/nEqWtuORfOkHyhGhnaSZ8+VByXY+qG8Q0LD7Rwh+rMsraGaIRS2GRwPe1E6cUddfnbR0LX0D4Afm8+NCQvQsYiZ84tftzzyKLvb3zrysWlRf9F96B+9bG49l8FsjCR64CXlYWNAL5A=;
Hello,
I have taken up TM LDA pseudo potential in one run and in the other for the same input I took GGA FHI.
For both of them, the run converged, but surprisingly during the run in both of them, at some broyden/MD steps, I encountered that the force/stress is higher than the previous step.
Why does it happen and how could we solve this problem?
I have taken up TM LDA pseudo potential in one run and in the other for the same input I took GGA FHI.
For both of them, the run converged, but surprisingly during the run in both of them, at some broyden/MD steps, I encountered that the force/stress is higher than the previous step.
Why does it happen and how could we solve this problem?
- [abinit-forum] Problem with broyden/md steps, Julie Smart, 01/04/2009
- Re: [abinit-forum] Problem with broyden/md steps, matthieu verstraete, 01/04/2009
Archive powered by MHonArc 2.6.15.