Commit 4392a5e6 authored by Ask Hjorth Larsen's avatar Ask Hjorth Larsen
Browse files

add smeagol test cases

parent 52786f60
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#
SystemName Au_device # optional change
SystemLabel AuLead
#********************************************************
# Specification of atomic species and positions
#********************************************************
# Chemical species
NumberOfSpecies 1
%block ChemicalSpeciesLabel
1 79 Au
%endblock ChemicalSpeciesLabel
# UNIT CELL
LatticeConstant 1.0 Ang
%block LatticeVectors
5.1209 0.0000000000 0.0000000000
0.0000000000 2.9566 0.0000000000
0.0000000000 0.0000000000 7.242
%endblock LatticeVectors
# ATOMIC POSITIONS
NumberOfAtoms 6
AtomicCoordinatesFormat Ang
%block AtomicCoordinatesAndAtomicSpecies
0.853483000 1.478277000 0.000000000 1
3.413937000 0.000000000 0.000000000 1
0.000000000 -0.000000000 2.414000000 1
2.560449000 1.478277000 2.414000000 1
1.706973000 0.000000000 4.828000000 1
4.267422000 1.478277000 4.828000000 1
%endblock AtomicCoordinatesAndAtomicSpecies
#********************************************************
# DFT options
#********************************************************
# Basis set variables
PAO.BasisType split
PAO.EnergyShift 0.02700000000 eV
%block PAO.Basis
Au 3 # Species label, number of l-shells
n=6 0 2 # n, l, Nzeta, Polarization, NzetaPol
6.0 0.0
n=6 1 2 # n, l, Nzeta, Polarization, NzetaPol
5.0 0.0
n=5 2 2 # n, l, Nzeta
4.0 0.0
%endblock PAO.Basis
%block kgrid_Monkhorst_Pack
4 0 0 0.0
0 4 0 0.0
0 0 20 0.0
%endblock kgrid_Monkhorst_Pack
# General variables
ElectronicTemperature 200 K
MeshCutoff 300. Ry
xc.functional LDA # Exchange-correlation functional
xc.authors CA
#SpinPolarized T
#SpinOrbit T
# SCF variables
DM.MixSCF1 F # optional change
MaxSCFIterations 1000 # Maximum number of SCF iter
DM.MixingWeight 0.1 # optional change
DM.Tolerance 1.0E-5
DM.UseSaveDM true # to use continuation files
DM.NumberPulay 5
SolutionMethod diagon
#FixSpin T
#TotalSpin 0.5
# Output variables
WriteMullikenPop 0
WriteBands F
SaveRho T
SaveElectrostaticPotential T
SaveTotalPotential F
WriteCoorXmol T
WriteMDXmol T
#********************************************************
# SMEAGOL options
#********************************************************
#ParallelOverK T
BulkTransport T
BulkLead LR
WriteEDM T
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###############################################################################
TCHPC Cluster: parsons
Job 63878 (Au.sh) for User 'drogheta' in Account 'physics'
Finished at: Tue Jul 12 18:29:42 IST 2016
Job completion status:
======================
JobID JobName AllocCPUS NTasks NNodes MaxRSS MaxRSSNode MaxDiskRead MaxDiskWrite Elapsed State ExitCode
------------ ---------- --------- ------ ------ ---------- ------------- ------------ ------------ ---------- ---------- --------
63878 Au.sh 32 4 00:03:52 COMPLETED 0:0
63878.batch batch 8 1 1 472376K parsons-n001 0.01M 0.00M 00:03:52 COMPLETED 0:0
63878.0 orted 3 3 3 00:03:51 COMPLETED 0:0
Job details:
============
JobId=63878 JobName=Au.sh
UserId=drogheta(1350) GroupId=drogheta(1503)
Priority=348858 Nice=0 Account=physics QOS=normal
JobState=COMPLETING Reason=None Dependency=(null)
Requeue=1 Restarts=0 BatchFlag=1 Reboot=0 ExitCode=0:0
DerivedExitCode=0:0
RunTime=00:03:52 TimeLimit=00:30:00 TimeMin=N/A
SubmitTime=2016-07-12T16:27:28 EligibleTime=2016-07-12T16:27:28
StartTime=2016-07-12T18:25:50 EndTime=2016-07-12T18:29:42
PreemptTime=None SuspendTime=None SecsPreSuspend=0
Partition=debug AllocNode:Sid=parsons01:17796
ReqNodeList=(null) ExcNodeList=(null)
NodeList=parsons-n004
BatchHost=parsons-n001
NumNodes=1 NumCPUs=8 CPUs/Task=1 ReqB:S:C:T=0:0:*:*
TRES=cpu=32,mem=60000,node=4
Socks/Node=* NtasksPerN:B:S:C=0:0:*:* CoreSpec=*
Nodes=parsons-n[001-004] CPU_IDs=0-7 Mem=15000
MinCPUsNode=1 MinMemoryNode=15000M MinTmpDiskNode=0
Features=(null) Gres=(null) Reservation=(null)
Shared=0 Contiguous=0 Licenses=(null) Network=(null)
Command=/gscratch/drogheta/for_Ask/Au/leads/Au.sh
WorkDir=/gscratch/drogheta/for_Ask/Au/leads
StdErr=/gscratch/drogheta/for_Ask/Au/leads/slurm-63878.out
StdIn=/dev/null
StdOut=/gscratch/drogheta/for_Ask/Au/leads/slurm-63878.out
Power= SICP=0
Disk quota details:
===================
Quota Type Name Filesystem Usage in MB Limit in MB % Used
-------------------------------------------------------------------------------
USER drogheta /home 50,559 51,200 98.75%
USER drogheta /projects 724,923 0 N/A
GROUP pi-ssanvito /projects 5,856,627 6,291,456 93.09%
SLURM Bank Statement:
=====================
User Usage | Account Usage | Account Limit Available (CPU hrs)
---------- --------- + -------------- --------- + ------------- ---------
aakande 164 | PHYSICS 464,773 | 0 N/A
amaury 0 | PHYSICS 464,773 | 0 N/A
anais 908 | PHYSICS 464,773 | 0 N/A
andrassa 38 | PHYSICS 464,773 | 0 N/A
awadhesh 3,044 | PHYSICS 464,773 | 0 N/A
baadji 2,394 | PHYSICS 464,773 | 0 N/A
bansalk 0 | PHYSICS 464,773 | 0 N/A
barbot 0 | PHYSICS 464,773 | 0 N/A
bosonie 128 | PHYSICS 464,773 | 0 N/A
bossel 20,769 | PHYSICS 464,773 | 0 N/A
cardonas 66 | PHYSICS 464,773 | 0 N/A
cgarcia 3,749 | PHYSICS 464,773 | 0 N/A
cmotta 0 | PHYSICS 464,773 | 0 N/A
cucinotta 551 | PHYSICS 464,773 | 0 N/A
darach 0 | PHYSICS 464,773 | 0 N/A
dasc 0 | PHYSICS 464,773 | 0 N/A
dbennett 1,485 | PHYSICS 464,773 | 0 N/A
drogheta 7,524 | PHYSICS 464,773 | 0 N/A
ellism 0 | PHYSICS 464,773 | 0 N/A
frinaldi 5 | PHYSICS 464,773 | 0 N/A
galantem 7,947 | PHYSICS 464,773 | 0 N/A
jacopo 22,676 | PHYSICS 464,773 | 0 N/A
janelson 0 | PHYSICS 464,773 | 0 N/A
kaifeng 0 | PHYSICS 464,773 | 0 N/A
kapildeb 0 | PHYSICS 464,773 | 0 N/A
kellehco 0 | PHYSICS 464,773 | 0 N/A
kumaras 0 | PHYSICS 464,773 | 0 N/A
kunlin 0 | PHYSICS 464,773 | 0 N/A
llololl 0 | PHYSICS 464,773 | 0 N/A
longed 16,585 | PHYSICS 464,773 | 0 N/A
lunghia 1,305 | PHYSICS 464,773 | 0 N/A
maria 141,342 | PHYSICS 464,773 | 0 N/A
mohebbir 370 | PHYSICS 464,773 | 0 N/A
mzic 0 | PHYSICS 464,773 | 0 N/A
prasongj 0 | PHYSICS 464,773 | 0 N/A
rajarshi 0 | PHYSICS 464,773 | 0 N/A
rdong 2,392 | PHYSICS 464,773 | 0 N/A
roychous 24 | PHYSICS 464,773 | 0 N/A
runggeri 2,197 | PHYSICS 464,773 | 0 N/A
sarsari 5,617 | PHYSICS 464,773 | 0 N/A
shuklag 3 | PHYSICS 464,773 | 0 N/A
smcgrat 0 | PHYSICS 464,773 | 0 N/A
snilaoir 0 | PHYSICS 464,773 | 0 N/A
spellacl 0 | PHYSICS 464,773 | 0 N/A
ssanvito 0 | PHYSICS 464,773 | 0 N/A
tom00 223,488 | PHYSICS 464,773 | 0 N/A
Acknowledgements:
=================
Note that usage of TCHPC Resources *must* be acknowledged in all publications.
Please see this page for details relevant to this cluster:
http://www.tchpc.tcd.ie/resources/acknowledgementpolicy
################################################################################
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0.00000000D+00 0.00000000D+00
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