[Swift-commit] r8376 - in SwiftApps/ematter: . workflow-run
ketan at ci.uchicago.edu
ketan at ci.uchicago.edu
Tue Jan 27 16:12:53 CST 2015
Author: ketan
Date: 2015-01-27 16:12:52 -0600 (Tue, 27 Jan 2015)
New Revision: 8376
Added:
SwiftApps/ematter/workflow-run/
SwiftApps/ematter/workflow-run/Hf.psf
SwiftApps/ematter/workflow-run/Hf.sic.psf
SwiftApps/ematter/workflow-run/N.psf
SwiftApps/ematter/workflow-run/N.sic.psf
SwiftApps/ematter/workflow-run/O.psf
SwiftApps/ematter/workflow-run/O.sic.psf
SwiftApps/ematter/workflow-run/Ta.lammps.eam
SwiftApps/ematter/workflow-run/Ta.psf
SwiftApps/ematter/workflow-run/Ta.sic.psf
SwiftApps/ematter/workflow-run/Ti.psf
SwiftApps/ematter/workflow-run/Ti.sic.psf
SwiftApps/ematter/workflow-run/TiN-Ta-HfO2-TiN.geo
SwiftApps/ematter/workflow-run/TiN.meam
SwiftApps/ematter/workflow-run/apps
SwiftApps/ematter/workflow-run/cf
SwiftApps/ematter/workflow-run/genfdf
SwiftApps/ematter/workflow-run/in.lammps
SwiftApps/ematter/workflow-run/input_leads.fdf
SwiftApps/ematter/workflow-run/input_t0.fdf
SwiftApps/ematter/workflow-run/job.sub
SwiftApps/ematter/workflow-run/lastlammpsdump2xyz.py
SwiftApps/ematter/workflow-run/library.meam
SwiftApps/ematter/workflow-run/pasta
SwiftApps/ematter/workflow-run/runblues
SwiftApps/ematter/workflow-run/runlocal
SwiftApps/ematter/workflow-run/sites.blues.xml
SwiftApps/ematter/workflow-run/sites.local.xml
SwiftApps/ematter/workflow-run/smeagol_leadwrap
SwiftApps/ematter/workflow-run/smeagol_t0wrap
SwiftApps/ematter/workflow-run/smeagol_tnwrap
SwiftApps/ematter/workflow-run/workflow.blues.swift
SwiftApps/ematter/workflow-run/workflow.localblues.swift
Log:
ematter workflow
Added: SwiftApps/ematter/workflow-run/Hf.psf
===================================================================
--- SwiftApps/ematter/workflow-run/Hf.psf (rev 0)
+++ SwiftApps/ematter/workflow-run/Hf.psf 2015-01-27 22:12:52 UTC (rev 8376)
@@ -0,0 +1,3041 @@
+ Hf ca rel nc
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Added: SwiftApps/ematter/workflow-run/Hf.sic.psf
===================================================================
--- SwiftApps/ematter/workflow-run/Hf.sic.psf (rev 0)
+++ SwiftApps/ematter/workflow-run/Hf.sic.psf 2015-01-27 22:12:52 UTC (rev 8376)
@@ -0,0 +1,3041 @@
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Added: SwiftApps/ematter/workflow-run/N.psf
===================================================================
--- SwiftApps/ematter/workflow-run/N.psf (rev 0)
+++ SwiftApps/ematter/workflow-run/N.psf 2015-01-27 22:12:52 UTC (rev 8376)
@@ -0,0 +1,1800 @@
+ N ca nrl nc
+ ATM3 3-OCT-14 Troullier-Martins
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Added: SwiftApps/ematter/workflow-run/N.sic.psf
===================================================================
--- SwiftApps/ematter/workflow-run/N.sic.psf (rev 0)
+++ SwiftApps/ematter/workflow-run/N.sic.psf 2015-01-27 22:12:52 UTC (rev 8376)
@@ -0,0 +1,1800 @@
+ N ca nrl nc
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Added: SwiftApps/ematter/workflow-run/O.psf
===================================================================
--- SwiftApps/ematter/workflow-run/O.psf (rev 0)
+++ SwiftApps/ematter/workflow-run/O.psf 2015-01-27 22:12:52 UTC (rev 8376)
@@ -0,0 +1,1821 @@
+ O ca nrl nc
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Added: SwiftApps/ematter/workflow-run/O.sic.psf
===================================================================
--- SwiftApps/ematter/workflow-run/O.sic.psf (rev 0)
+++ SwiftApps/ematter/workflow-run/O.sic.psf 2015-01-27 22:12:52 UTC (rev 8376)
@@ -0,0 +1,1821 @@
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Added: SwiftApps/ematter/workflow-run/Ta.lammps.eam
===================================================================
--- SwiftApps/ematter/workflow-run/Ta.lammps.eam (rev 0)
+++ SwiftApps/ematter/workflow-run/Ta.lammps.eam 2015-01-27 22:12:52 UTC (rev 8376)
@@ -0,0 +1,609 @@
+# EAM potentials generated by H.W.Sheng (hsheng at gmu.edu) on Sat Feb 8 19:14:35 2014
+#
+##
+ 1 Ta
+ 1001 1.0000000000000000e-03 1001 5.8999999999999999e-03 5.8999999999999995e+00 # nrho drho nr dr cutoff
+ 73 180.95 0 dummy #Atomic_number atomic_mass (g/cm^3) lattice_constant lattice_type
+ -2.0823156143930086e-02 -1.1376792222961352e-01 -2.0607906318359553e-01 -2.9775665503751375e-01 -3.8880082405683269e-01
+ -4.7921174635175962e-01 -5.6898964748815994e-01 -6.5813480209847386e-01 -7.4664753349263113e-01 -8.3452821326896776e-01
+ -9.2177726092514101e-01 -1.0083951434690459e+00 -1.0943823750297308e+00 -1.1797395164683127e+00 -1.2644671749888938e+00
+ -1.3485660037494769e+00 -1.4320367014728812e+00 -1.5148800120576578e+00 -1.5970967241890066e+00 -1.6786876709496912e+00
+ -1.7596537294309538e+00 -1.8399958203434335e+00 -1.9197149076280799e+00 -1.9988119980670696e+00 -2.0772881408947224e+00
+ -2.1551444274084157e+00 -2.2323819905795035e+00 -2.3090020046642272e+00 -2.3850056848146370e+00 -2.4603942866895032e+00
+ -2.5351691060652337e+00 -2.6093314784467916e+00 -2.6828827786786063e+00 -2.7558244205554954e+00 -2.8281578564335752e+00
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Added: SwiftApps/ematter/workflow-run/Ta.psf
===================================================================
--- SwiftApps/ematter/workflow-run/Ta.psf (rev 0)
+++ SwiftApps/ematter/workflow-run/Ta.psf 2015-01-27 22:12:52 UTC (rev 8376)
@@ -0,0 +1,3041 @@
+ Ta ca rel nc
+ ATM3 14-OCT-14 Troullier-Martins
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Added: SwiftApps/ematter/workflow-run/Ta.sic.psf
===================================================================
--- SwiftApps/ematter/workflow-run/Ta.sic.psf (rev 0)
+++ SwiftApps/ematter/workflow-run/Ta.sic.psf 2015-01-27 22:12:52 UTC (rev 8376)
@@ -0,0 +1,3041 @@
+ Ta ca rel nc
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Added: SwiftApps/ematter/workflow-run/Ti.psf
===================================================================
--- SwiftApps/ematter/workflow-run/Ti.psf (rev 0)
+++ SwiftApps/ematter/workflow-run/Ti.psf 2015-01-27 22:12:52 UTC (rev 8376)
@@ -0,0 +1,2801 @@
+ Ti ca rel pcec
+ ATM3 14-MAR-14 Troullier-Martins
+ 4s 2.00r r= 2.48/4p 0.00r r= 2.78/3d 2.00r r= 1.40/4f 0.00r r= 2.48/
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Added: SwiftApps/ematter/workflow-run/Ti.sic.psf
===================================================================
--- SwiftApps/ematter/workflow-run/Ti.sic.psf (rev 0)
+++ SwiftApps/ematter/workflow-run/Ti.sic.psf 2015-01-27 22:12:52 UTC (rev 8376)
@@ -0,0 +1,2801 @@
+ Ti ca rel pcec
+ ATM3 14-MAR-14 Troullier-Martins
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Added: SwiftApps/ematter/workflow-run/TiN-Ta-HfO2-TiN.geo
===================================================================
--- SwiftApps/ematter/workflow-run/TiN-Ta-HfO2-TiN.geo (rev 0)
+++ SwiftApps/ematter/workflow-run/TiN-Ta-HfO2-TiN.geo 2015-01-27 22:12:52 UTC (rev 8376)
@@ -0,0 +1,1335 @@
+#TiN-Ta-HfO2-TiN
+
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+ 1271 1 0.000000 3.338630 5.311730 61.788000
+ 1272 2 0.000000 2.782190 0.590190 61.788000
+ 1273 2 0.000000 5.007940 4.131340 61.788000
+ 1274 1 0.000000 3.895070 2.360770 61.788000
+ 1275 2 0.000000 1.669310 6.492110 61.788000
+ 1276 2 0.000000 10.015890 8.262690 61.788000
+ 1277 1 0.000000 8.903010 6.492110 61.788000
+ 1278 2 0.000000 9.459450 11.213650 61.788000
+ 1279 1 0.000000 6.677260 2.950960 61.788000
+ 1280 1 0.000000 10.572330 12.984220 61.788000
+ 1281 2 0.000000 7.790130 4.721540 61.788000
+ 1282 1 0.000000 1.112880 1.770580 61.788000
+ 1283 1 0.000000 13.354520 13.574420 61.788000
+ 1284 2 0.000000 8.903010 14.164610 61.788000
+ 1285 1 0.000000 7.790130 12.394030 61.788000
+ 1286 2 0.000000 3.895070 10.033260 61.788000
+ 1287 1 0.000000 11.128760 10.033260 61.788000
+ 1288 1 0.000000 0.556440 4.721540 61.788000
+ 1289 1 0.000000 5.007940 11.803840 61.788000
+ 1290 2 0.000000 6.120820 13.574420 61.788000
+ 1291 2 0.000000 5.564380 1.180380 61.788000
+ 1292 2 0.000000 10.572330 5.311730 61.788000
+ 1293 2 0.000000 12.241640 11.803840 61.788000
+ 1294 2 0.000000 12.798080 8.852880 61.788000
+ 1295 2 0.000000 1.112880 9.443070 61.788000
+ 1296 1 0.000000 13.910960 10.623460 61.788000
+ 1297 1 0.000000 0.000000 7.672500 61.788000
+ 1298 2 0.000000 7.233700 7.672500 61.788000
+ 1299 1 0.000000 11.685200 7.082300 61.788000
+ 1300 1 0.000000 8.346570 9.443070 61.788000
+ 1301 2 0.000000 8.346570 1.770580 61.788000
+ 1302 1 0.000000 7.233700 0.000000 61.788000
+ 1303 1 0.000000 9.459450 3.541150 61.788000
+ 1304 1 0.000000 2.782190 8.262690 61.788000
+ 1305 1 0.000000 4.451510 14.754800 61.788000
+ 1306 2 0.000000 3.338630 12.984220 61.788000
+ 1307 1 0.000000 12.241640 4.131340 61.788000
+ 1308 1 0.000000 10.015890 0.590190 61.788000
+ 1309 2 0.000000 11.128760 2.360770 61.788000
+ 1310 1 0.000000 2.225750 11.213650 61.788000
+ 1311 1 0.000000 1.669310 14.164610 61.788000
+ 1312 2 0.000000 13.354520 5.901920 61.788000
+ 1313 2 0.000000 6.677260 10.623460 61.788000
+ 1314 2 0.000000 0.556440 12.394030 61.788000
+ 1315 1 0.000000 12.798080 1.180380 61.788000
+ 1316 2 0.000000 13.910960 2.950960 61.788000
Added: SwiftApps/ematter/workflow-run/TiN.meam
===================================================================
--- SwiftApps/ematter/workflow-run/TiN.meam (rev 0)
+++ SwiftApps/ematter/workflow-run/TiN.meam 2015-01-27 22:12:52 UTC (rev 8376)
@@ -0,0 +1,46 @@
+rc = 4.8
+delr = 0.1
+augt1 = 0
+erose_form = 2
+ialloy = 2
+
+zbl(1,1) = 0
+nn2(1,1) = 1
+attrac(1,1) = 0
+repuls(1,1) = 0
+Cmin(1,1,1) = 1
+Cmax(1,1,1) = 1.44
+Ec(1,1) = 4.87
+re(1,1) = 2.92
+
+zbl(2,2) = 0
+nn2(2,2) = 0
+attrac(2,2) = 0
+repuls(2,2) = 0
+Cmin(2,2,2) = 2
+Cmax(2,2,2) = 2.8
+Ec(2,2) = 4.88
+re(2,2) = 1.1
+
+zbl(1,2) = 0
+nn2(1,2) = 1
+rho0(1) = 1
+rho0(2) = 18
+Ec(1,2) = 6.615
+re(1,2) = 2.121
+alpha(1,2) = 5.09226184700865
+attrac(1,2) = 0
+repuls(1,2) = 0
+Cmin(1,1,2) = 0.16
+Cmin(2,2,1) = 0.09
+Cmin(1,2,1) = 0.81
+Cmin(1,2,2) = 1.45710678118655
+Cmin(2,1,1) = 0.81
+Cmin(2,1,2) = 1.45710678118655
+Cmax(1,1,2) = 2.8
+Cmax(2,2,1) = 2.8
+Cmax(1,2,1) = 1.44
+Cmax(1,2,2) = 2.8
+Cmax(2,1,1) = 1.44
+Cmax(2,1,2) = 2.8
+lattce(1,2) = 'b1'
Added: SwiftApps/ematter/workflow-run/apps
===================================================================
--- SwiftApps/ematter/workflow-run/apps (rev 0)
+++ SwiftApps/ematter/workflow-run/apps 2015-01-27 22:12:52 UTC (rev 8376)
@@ -0,0 +1,20 @@
+localhost cat /bin/cat null null null
+localhost python /usr/bin/python null null null
+localhost localbash /bin/bash null null null
+#
+cluster bgsh /home/ketan/SwiftApps/subjobs/bg.sh null null null
+#cluster strace strace null null null
+cluster2 bgsh /home/ketan/SwiftApps/subjobs/bg.sh null null null
+#
+blues lammps lmp_blues null null null
+blues smeagol /home/heinonen/smeagol-1.2-Feb-2014/smeagol-1.2_blues/Src/smeagol-1.2_csg null null null
+blues bash /bin/bash null null null
+blues python /soft/python/2.7.6/bin/python null null null
+blues genfdf /home/ketan/SwiftApps/ematter/genfdf null null null
+blues mpiexec mpiexec null null null
+#
+localblues lammps lmp_blues null null null
+localblues smeagol /home/heinonen/smeagol-1.2-Feb-2014/smeagol-1.2_blues/Src/smeagol-1.2_csg null null null
+localblues mpiexec mpiexec null null null
+localblues bash /bin/bash null null null
+localblues python /soft/python/2.7.6/bin/python null null null
Added: SwiftApps/ematter/workflow-run/cf
===================================================================
--- SwiftApps/ematter/workflow-run/cf (rev 0)
+++ SwiftApps/ematter/workflow-run/cf 2015-01-27 22:12:52 UTC (rev 8376)
@@ -0,0 +1,7 @@
+use.provider.staging=false
+wrapperlog.always.transfer=false
+execution.retries=0
+provider.staging.pin.swiftfiles=false
+sitedir.keep=true
+use.wrapper.staging=false
+
Added: SwiftApps/ematter/workflow-run/genfdf
===================================================================
--- SwiftApps/ematter/workflow-run/genfdf (rev 0)
+++ SwiftApps/ematter/workflow-run/genfdf 2015-01-27 22:12:52 UTC (rev 8376)
@@ -0,0 +1,7 @@
+#!/bin/bash
+
+i=$1
+infdf=$2
+
+sed -e "s/VInitial[[:space:]]* 0.D0 eV/VInitial $i eV/" -e "s/VFinal[[:space:]]* 0.D0 eV/VFinal $i eV/" -e "s/^SystemLabel.*/SystemLabel TiO2Au_$i /" $infdf
+
Property changes on: SwiftApps/ematter/workflow-run/genfdf
___________________________________________________________________
Added: svn:executable
+ *
Added: SwiftApps/ematter/workflow-run/in.lammps
===================================================================
--- SwiftApps/ematter/workflow-run/in.lammps (rev 0)
+++ SwiftApps/ematter/workflow-run/in.lammps 2015-01-27 22:12:52 UTC (rev 8376)
@@ -0,0 +1,174 @@
+# TiN-Ta-HfO2-TiN interfaces
+# 5 atom types: 1: Ti 2: N 3: O 4: Ta 5: Hf
+#
+
+units metal
+boundary p p f
+
+atom_style charge
+read_data TiN-Ta-HfO2-TiN.geo
+
+dielectric 1.0
+
+pair_style hybrid/overlay meam eam/alloy buck/coul/cut 10.0 morse 10.0 lj/cut 10.0 coul/cut 10.0
+
+# Ti-N (MEAM)
+# Kim et al. Acta Mater. 56, 3481 (2008)
+
+pair_coeff * * meam library.meam Ti N TiN.meam Ti N NULL NULL NULL
+
+# Ti-O (Buck/Coul + Morse)
+# Trinastic et al. JCP 139, 154506 (2013)
+
+pair_coeff 1 3 buck/coul/cut 5105.12 0.2253 20.0
+pair_coeff 1 3 morse 0.3478 1.9 1.96
+
+# O-O (Buck/Coul + Morse)
+# Trinastic et al. JCP 139, 154506 (2013)
+
+pair_coeff 3 3 buck/coul/cut 1388.77 0.3623 175.0
+pair_coeff 3 3 morse 0.0 0.0 0.0
+
+# Ta-Ta (EAM)
+# Li et al. PRB 67, 125101 (2003)
+
+pair_coeff * * eam/alloy Ta.lammps.eam NULL NULL NULL Ta NULL
+
+# Ta-O (Buck/Coul + Morse)
+# Trinastic et al. JCP 139, 154506 (2013)
+
+pair_coeff 3 4 buck/coul/cut 100067.01 0.1319 6.05
+pair_coeff 3 4 morse 0.3789 1.6254 2.5445
+
+# Hf-O (Buck/Coul + Morse)
+# Trinastic et al. JCP 139, 154506 (2013)
+
+pair_coeff 3 5 buck/coul/cut 12372.16 0.2286 81.36
+pair_coeff 3 5 morse 0.3474 1.6230 2.0480
+
+# Ta-N, Hf-N (LJ, Fitted to bonds)
+
+# pair_coeff 2 4 lj/cut 7.74136 1.5031 5.0
+# weak attraction Ta-N
+
+pair_coeff 2 4 lj/cut 1.74136 1.5031 5.0
+
+# same as in bond Hf-N
+
+pair_coeff 2 5 lj/cut 6.8906 1.5486 5.0
+
+# O-N (LJ mixing rule)
+
+pair_coeff 2 3 lj/cut 0.0045721 3.24
+
+# N-N (LJ)
+# Kowalczyk et al. PCCP Supplementary Information [http://www.rsc.org/suppdata/cp/c2/c2cp23445a/c2cp23445a.pdf]
+
+pair_coeff 2 2 lj/cut 0.0031022 3.31
+
+# Ti-Ti (Morse)
+# Swamy et al. PRB 62, 5406 (2000)
+
+pair_coeff 1 1 morse 0.00567139 1.5543 4.18784
+
+
+# Non-interacting pairs
+# Only repulsion either Coulombic
+# or repulsive LJ with
+# 2^(1.0/6)*sigma = sum of covalent radii
+# (to avoid atoms getting too close)
+
+# Hf-Hf
+pair_coeff 5 5 morse 0.0 1.0 0.0
+pair_coeff 5 5 coul/cut
+
+# Ti-Ta
+
+pair_coeff 1 4 lj/cut 1.0 2.4411 2.4411
+
+# Ti-Hf
+
+pair_coeff 1 5 lj/cut 1.0 2.548 2.548
+
+# Ta-Hf
+
+pair_coeff 4 5 lj/cut 1.0 2.5658 2.5658
+
+
+neighbor 2.5 bin
+neigh_modify every 1 delay 0 check no
+
+
+# MINIMIZATON
+
+thermo 1
+thermo_modify format float %18.9g
+
+minimize 1e-6 1.0e-2 100 20000
+
+
+# GROUPS
+
+region 1 block EDGE EDGE EDGE EDGE 58.5 EDGE units box
+region 2 block EDGE EDGE EDGE EDGE EDGE 2.5 units box
+
+group upper region 1
+group lower region 2
+
+group boundary union upper lower
+group mobile subtract all boundary
+
+
+# Freeze the boundary atoms
+# 2 layers on each side
+
+velocity boundary set 0.0 0.0 0.0 units box
+fix frozen boundary setforce 0.0 0.0 0.0
+
+# SETTINGS
+
+thermo 100
+thermo_modify format float %18.9g
+
+reset_timestep 0
+
+timestep 0.0005
+
+velocity mobile create 300.0 10850142 mom yes rot yes dist gaussian
+
+# WRITE SETTINGS
+
+dump 1 all custom 2000 lammps.dump id type x y z vx vy vz
+dump_modify 1 format "%d %d %11.10f %11.10f %11.10f %11.10f %11.10f %11.10f"
+restart 1000000 res.*
+
+
+#dump XYZ all xyz 10000 lammps.xyz
+
+# RUN
+
+fix RAMP mobile nvt temp 900.0 900.0 0.05
+#run 50000
+run 1000
+unfix RAMP
+
+
+# Temperature ramp to final value (Here 900 K)
+# Replace 900.0 with desired value
+
+fix RAMP mobile nvt temp 900.0 900.0 0.05
+#fix LINMOM all momentum 1 linear 1 1 1
+#fix ANGMOM all momentum 1 angular
+#fix RWALLS all wall/reflect xlo EDGE xhi EDGE ylo EDGE yhi EDGE zlo EDGE zhi EDGE
+
+#run 50000
+run 1000
+
+
+# Hold at desired temperature (Here 900 K)
+# Replace 900.0 with desired value
+
+unfix RAMP
+fix HOLD mobile nvt temp 900.0 900.0 0.05
+#run 500000
+run 1000
Added: SwiftApps/ematter/workflow-run/input_leads.fdf
===================================================================
--- SwiftApps/ematter/workflow-run/input_leads.fdf (rev 0)
+++ SwiftApps/ematter/workflow-run/input_leads.fdf 2015-01-27 22:12:52 UTC (rev 8376)
@@ -0,0 +1,242 @@
+#default fdf options
+
+SystemName TiN
+SystemLabel TiN
+NumberOfAtoms 80
+NumberOfSpecies 2
+
+%block ChemicalSpeciesLabel
+ 1 22 Ti
+ 2 7 N
+%endblock ChemicalSpeciesLabel
+
+PAO.BasisType split
+PAO.SplitNorm 0.15
+
+PAO.BasisSize DZ
+
+%block kgrid_Monkhorst_Pack
+ 2 0 0 0.0
+ 0 2 0 0.0
+ 0 0 20 0.0
+%endblock kgrid_Monkhorst_Pack
+
+xc.functional LDA # Exchange-correlation functional type
+xc.authors CA # Particular parametrization of xc func
+SpinPolarized F #Spin unpolarized calculation
+MeshCutoff 300. Ry
+MaxSCFIterations 2 # Maximum number of SCF iterations per step
+
+DM.MixingWeight 0.02 # optional change
+DM.NumberPulay 6
+DM.Tolerance 1.0E-4
+
+SolutionMethod diagon # OrderN or Diagon
+ElectronicTemperature 300 K # Temp. for Fermi smearing
+
+DM.UseSaveDM T
+
+SaveElectrostaticPotential T
+SaveRho T
+SaveDeltaRho F
+SaveTotalPotential F
+
+MD.NumCGsteps 0 # optional change
+MD.TypeOfRun CG # optional change
+MD.MaxCGDispl 0.1 Bohr
+MD.MaxForceTol 0.01 eV/Ang
+MD.VariableCell F
+MD.UseSaveXV F
+MD.UseSaveCG F
+
+
+WriteMullikenPop 1
+WriteForces T
+WriteCoorXmol T
+WriteMDXmol T
+WriteCoorStep T
+WriteMDhistory T
+WriteEigenvalues F
+
+PS.SIC F
+#SIC.Lambda 0.5000000000 # Default value
+#ProjectionMethod Mulliken
+#ProjectionInSCF T
+
+##########################################################
+# Lattice vectors and atomic coordinates
+##########################################################
+
+LatticeConstant 1.0 Ang
+
+%block LatticeVectors
+ 10.85 0.00 0.000
+ 0.00 10.23 0.000
+ 0.000 0.000 8.50
+%endblock LatticeVectors
+
+AtomicCoordinatesFormat Ang
+
+%block AtomicCoordinatesAndAtomicSpecies
+ 8.683010000 1.023350000 -2.125000000 1
+ 0.000000000 0.000000000 -2.125000000 2
+ 1.085380000 2.046710000 -2.125000000 1
+ 5.426880000 5.116770000 -2.125000000 2
+ 9.768380000 3.070060000 -2.125000000 2
+ 5.426880000 0.000000000 -2.125000000 1
+ 1.085380000 7.163480000 -2.125000000 2
+ 2.170750000 4.093420000 -2.125000000 2
+ 3.256130000 6.140120000 -2.125000000 1
+ 6.512250000 7.163480000 -2.125000000 1
+ 4.341500000 8.186830000 -2.125000000 2
+ 0.000000000 5.116770000 -2.125000000 1
+ 4.341500000 3.070060000 -2.125000000 1
+ 7.597630000 4.093420000 -2.125000000 1
+ 9.768380000 8.186830000 -2.125000000 1
+ 2.170750000 9.210190000 -2.125000000 1
+ 8.683010000 6.140120000 -2.125000000 2
+ 3.256130000 1.023350000 -2.125000000 2
+ 6.512250000 2.046710000 -2.125000000 2
+ 7.597630000 9.210190000 -2.125000000 2
+ 8.683010000 1.023350000 0.000000000 2
+ 0.000000000 0.000000000 0.000000000 1
+ 1.085380000 2.046710000 0.000000000 2
+ 5.426880000 5.116770000 0.000000000 1
+ 9.768380000 3.070060000 0.000000000 1
+ 5.426880000 0.000000000 0.000000000 2
+ 1.085380000 7.163480000 0.000000000 1
+ 2.170750000 4.093420000 0.000000000 1
+ 3.256130000 6.140120000 0.000000000 2
+ 6.512250000 7.163480000 0.000000000 2
+ 4.341500000 8.186830000 0.000000000 1
+ 0.000000000 5.116770000 0.000000000 2
+ 4.341500000 3.070060000 0.000000000 2
+ 7.597630000 4.093420000 0.000000000 2
+ 9.768380000 8.186830000 0.000000000 2
+ 2.170750000 9.210190000 0.000000000 2
+ 8.683010000 6.140120000 0.000000000 1
+ 3.256130000 1.023350000 0.000000000 1
+ 6.512250000 2.046710000 0.000000000 1
+ 7.597630000 9.210190000 0.000000000 1
+ 4.341500000 3.070060000 2.125000000 1
+ 7.597630000 4.093420000 2.125000000 1
+ 0.000000000 0.000000000 2.125000000 2
+ 3.256130000 6.140120000 2.125000000 1
+ 2.170750000 4.093420000 2.125000000 2
+ 2.170750000 9.210190000 2.125000000 1
+ 6.512250000 2.046710000 2.125000000 2
+ 5.426880000 5.116770000 2.125000000 2
+ 6.512250000 7.163480000 2.125000000 1
+ 9.768380000 8.186830000 2.125000000 1
+ 3.256130000 1.023350000 2.125000000 2
+ 5.426880000 0.000000000 2.125000000 1
+ 4.341500000 8.186830000 2.125000000 2
+ 7.597630000 9.210190000 2.125000000 2
+ 8.683010000 6.140120000 2.125000000 2
+ 1.085380000 7.163480000 2.125000000 2
+ 8.683010000 1.023350000 2.125000000 1
+ 0.000000000 5.116770000 2.125000000 1
+ 9.768380000 3.070060000 2.125000000 2
+ 1.085380000 2.046710000 2.125000000 1
+ 8.683010000 1.023350000 4.250000000 2
+ 0.000000000 0.000000000 4.250000000 1
+ 1.085380000 2.046710000 4.250000000 2
+ 5.426880000 5.116770000 4.250000000 1
+ 9.768380000 3.070060000 4.250000000 1
+ 5.426880000 0.000000000 4.250000000 2
+ 1.085380000 7.163480000 4.250000000 1
+ 2.170750000 4.093420000 4.250000000 1
+ 3.256130000 6.140120000 4.250000000 2
+ 6.512250000 7.163480000 4.250000000 2
+ 4.341500000 8.186830000 4.250000000 1
+ 0.000000000 5.116770000 4.250000000 2
+ 4.341500000 3.070060000 4.250000000 2
+ 7.597630000 4.093420000 4.250000000 2
+ 9.768380000 8.186830000 4.250000000 2
+ 2.170750000 9.210190000 4.250000000 2
+ 8.683010000 6.140120000 4.250000000 1
+ 3.256130000 1.023350000 4.250000000 1
+ 6.512250000 2.046710000 4.250000000 1
+ 7.597630000 9.210190000 4.250000000 1
+%endblock AtomicCoordinatesAndAtomicSpecies
+
+
+##########################################################
+# Options that depend on whether transport calculations are done
+##########################################################
+
+DM.MixSCF1 F # optional change
+MixHamiltonian F # optional change
+ReadHamiltonian F # optional change
+
+#%block GeometryConstraints # optional change
+# position from 1 to 1
+#%endblock GeometryConstraints
+
+##########################################################
+# Transport options
+##########################################################
+
+
+
+
+
+# FDF file for wurtzite CoO
+
+# General System descriptors
+
+ # between input and output DM
+
+# Eigenvalue problem: order-N or diagonalization
+
+#MixedParallel T
+#ParallelOverK T
+
+#%block PAO.InitPop
+#Ni 2
+#n=4 0 2.00
+#n=3 2 2.00 2.00 1.00 2.00 1.00
+#%endblock PAO.InitPop
+
+MullikenInSCF F # Default value
+#BlockSize 4
+
+#%block PAO.InitPop
+# Ni 4
+# n=4 0 0. #n=n, l, 2l+1 occupations
+# n=4 1 0. 0. 0.
+# n=3 2 2. 2. 1. 2. 1.
+# n=4 3 0. 0. 0 0. 0. 0. 0.
+# O 4
+# n=2 0 2. #n=n, l, 2l+1 occupations
+# n=2 1 2. 2. 2.
+# n=3 2 0. 0. 0. 0. 0.
+# n=4 3 0. 0. 0 0. 0. 0. 0.
+#%endblock PAO.InitPop
+
+WriteSpinSCF F
+
+#BandLinesScale ReciprocalLatticeVectors
+#
+#%block BandLines
+# 1 0.50000 0.500000 0.500000 K
+# 50 0.00000 0.000000 0.000000 \Gamma
+# 50 0.00000 0.000000 0.500000 M
+# 50 0.00000 0.000000 0.000000 \Gamma
+# 50 0.00000 0.500000 0.500000 J
+#%endblock BandLines
+#
+#
+#Sigma.WideBandImag 1.0d-3
+EM.WriteNk T # Default value
+#EM.ParallelOverKNum 4
+
+
+ParallelOverK T
+
+BulkTransport T
+BulkLead LR
+WriteEDM T
+
+
+
Added: SwiftApps/ematter/workflow-run/input_t0.fdf
===================================================================
--- SwiftApps/ematter/workflow-run/input_t0.fdf (rev 0)
+++ SwiftApps/ematter/workflow-run/input_t0.fdf 2015-01-27 22:12:52 UTC (rev 8376)
@@ -0,0 +1,818 @@
+#default fdf options
+
+SystemName 604 # Descriptive name of the system
+SystemLabel 604 # Short name for naming files
+NumberOfAtoms 604
+NumberOfSpecies 5 # Number of species
+
+%block ChemicalSpeciesLabel
+ 1 72 Hf
+ 2 8 O
+ 3 22 Ti
+ 4 7 N
+ 5 73 Ta
+%endblock ChemicalSpeciesLabel
+
+PAO.BasisType split
+PAO.SplitNorm 0.15
+#PAO.EnergyShift 0.1E-01 Ry
+%block PAO.Basis # Define Basis set
+Ti 2 # Species label, number of l-shells
+ n=4 0 2 # n, l, Nzeta
+ 7.092 6.917
+ 1.000 1.000
+ n=3 2 2 # n, l, Nzeta
+ 4.636 2.883
+ 1.000 1.000
+N 2 # Species label, number of l-shells
+ n=2 0 2 # n, l, Nzeta
+ 3.684 2.905
+ 1.000 1.000
+ n=2 1 2 # n, l, Nzeta
+ 4.280 2.942
+ 1.000 1.000
+%endblock PAO.Basis
+
+
+%block kgrid_Monkhorst_Pack
+ 2 0 0 0.0
+ 0 2 0 0.0
+ 0 0 1 0.0
+%endblock kgrid_Monkhorst_Pack
+
+xc.functional LDA # Exchange-correlation functional type
+xc.authors CA # Particular parametrization of xc func
+SpinPolarized F #Spin unpolarized calculation
+MeshCutoff 300. Ry
+MaxSCFIterations 2 # Maximum number of SCF iterations per step
+
+DM.MixingWeight 0.001 # New DM amount for next SCF cycle
+NumberLinearMix 20
+DM.NumberPulay 6 # Number of SCF steps between pulay mixing
+DM.Tolerance 1.0d-4 # Tolerance in maximum difference
+
+SolutionMethod diagon # OrderN or Diagon
+ElectronicTemperature 300 K # Temp. for Fermi smearing
+
+DM.UseSaveDM T
+
+SaveElectrostaticPotential T
+SaveRho T
+SaveDeltaRho F
+SaveTotalPotential F
+
+MD.NumCGsteps 0 # optional change
+MD.TypeOfRun CG # optional change
+MD.MaxCGDispl 0.1 Bohr
+MD.MaxForceTol 0.01 eV/Ang
+MD.VariableCell F
+MD.UseSaveXV F
+MD.UseSaveCG F
+
+
+WriteMullikenPop 1
+WriteForces T
+WriteCoorXmol T
+WriteMDXmol T
+WriteCoorStep T
+WriteMDhistory T
+WriteEigenvalues F
+
+PS.SIC F
+#SIC.Lambda 0.9000000000 # Default value
+ProjectionMethod Mulliken
+#ProjectionInSCF T
+
+##########################################################
+# Lattice vectors and atomic coordinates
+##########################################################
+
+LatticeConstant 1.0 Ang
+
+%block LatticeVectors
+ 10.85 0.00 0.000
+ 0.00 10.23 0.000
+ 0.000 0.000 67.122
+%endblock LatticeVectors
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+ 1.085380000 2.046710000 64.997000000 4
+ 5.426880000 5.116770000 64.997000000 3
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+ 3.256130000 1.023350000 64.997000000 3
+ 6.512250000 2.046710000 64.997000000 3
+ 7.597630000 9.210190000 64.997000000 3
+%endblock AtomicCoordinatesAndAtomicSpecies
+
+##########################################################
+# Options that depend on whether transport calculations are done
+##########################################################
+
+DM.MixSCF1 T
+MixHamiltonian T # optional change
+ReadHamiltonian T # optional change
+
+#%block GeometryConstraints # optional change
+# position from 1 to 1
+#%endblock GeometryConstraints
+
+##########################################################
+# Transport options
+##########################################################
+
+EMTransport T
+NEnergReal 0
+NEnergImCircle 16
+NEnergImLine 16
+NPoles 16
+VInitial 0.D0 eV
+VFinal 0.D0 eV
+NIVPoints 0
+Delta 1.D-6
+EnergLowestBound -7.D0 Ry
+PeriodicTransp T
+NSlices 1
+HartreeLeadsBottom -15.562 eV
+HartreeLeadsLeft 0.0 Ang
+HartreeLeadsRight 0.0 Ang
+EM.CalculateForces F
+
+TrCoefficients T
+NTransmPoints 1200
+InitTransmRange -6.0d0 eV
+FinalTransmRange 6.0d0 eV
+TRCScaleEF T
+TransmissionOverK T
+TRC.EMPDOS T
+TRC.LeadsDOS F
+
+
+WriteDMT T
+%block SaveBiasSteps
+ 0
+%endblock SaveBiasSteps
+
+Sigma.SVDTolZero 1.0D-7
+Sigma.WriteToDisk F
+Sigma.Nx 1
+Sigma.Ny 1
+Sigma.CheckAccuracy T
+Sigma.OverwriteHS F
+
+EM.OrderN T
+EM.Timings T
+
+BS.Add F
+
+
+# FDF file for wurtzite CoO
+
+# General System descriptors
+
+ # between input and output DM
+
+# Eigenvalue problem: order-N or diagonalization
+
+
+#MixedParallel T
+ParallelOverK T
+
+#%block PAO.InitPop
+#Ni 2
+#n=4 0 2.00
+#n=3 2 2.00 2.00 1.00 2.00 1.00
+#%endblock PAO.InitPop
+
+
+MullikenInSCF F # Default value
+#BlockSize 4
+
+#%block PAO.InitPop
+# Ni 4
+# n=4 0 0. #n=n, l, 2l+1 occupations
+# n=4 1 0. 0. 0.
+# n=3 2 2. 2. 1. 2. 1.
+# n=4 3 0. 0. 0 0. 0. 0. 0.
+# O 4
+# n=2 0 2. #n=n, l, 2l+1 occupations
+# n=2 1 2. 2. 2.
+# n=3 2 0. 0. 0. 0. 0.
+# n=4 3 0. 0. 0 0. 0. 0. 0.
+#%endblock PAO.InitPop
+
+WriteSpinSCF F
+
+#BandLinesScale ReciprocalLatticeVectors
+#
+#%block BandLines
+# 1 0.50000 0.500000 0.500000 K
+# 50 0.00000 0.000000 0.000000 \Gamma
+# 50 0.00000 0.000000 0.500000 M
+# 50 0.00000 0.000000 0.000000 \Gamma
+# 50 0.00000 0.500000 0.500000 J
+#%endblock BandLines
+#
+#
+#Sigma.WideBandImag 1.0d-3
+EM.WriteNk T # Default value
+#EM.ParallelOverKNum 4
Added: SwiftApps/ematter/workflow-run/job.sub
===================================================================
--- SwiftApps/ematter/workflow-run/job.sub (rev 0)
+++ SwiftApps/ematter/workflow-run/job.sub 2015-01-27 22:12:52 UTC (rev 8376)
@@ -0,0 +1,13 @@
+#!/bin/bash
+
+#PBS -l nodes=4:ppn=2
+#PBS -l walltime=00:25:00
+#PBS -A swift
+#PBS -N leads
+#PBS -o leadscalc.out
+#PBS -j oe
+
+export OMP_NUM_THREADS=8
+cd $PBS_O_WORKDIR
+
+mpirun -machinefile $PBS_NODEFILE -np $(wc -l < $PBS_NODEFILE) /home/heinonen/smeagol-1.2-Feb-2014/smeagol-1.2_blues/Src/smeagol-1.2_csg < input_leads.fdf
Property changes on: SwiftApps/ematter/workflow-run/job.sub
___________________________________________________________________
Added: svn:executable
+ *
Added: SwiftApps/ematter/workflow-run/lastlammpsdump2xyz.py
===================================================================
--- SwiftApps/ematter/workflow-run/lastlammpsdump2xyz.py (rev 0)
+++ SwiftApps/ematter/workflow-run/lastlammpsdump2xyz.py 2015-01-27 22:12:52 UTC (rev 8376)
@@ -0,0 +1,22 @@
+#!/usr/bin/env python
+
+# Set the import path to find the Pizza tools.
+# Warning! Nonportable.
+
+import sys
+sys.path.append('/home/ketan/pizza-2Jul14/src')
+import dump, xyz
+
+if __name__ == '__main__':
+ # read the dump file (the first cl arg)
+ d = dump.dump(sys.argv[1])
+ # Get array of times
+ t = d.time()
+ # Convert the list of dumped states to xyz (in memory)
+ x = xyz.xyz(d)
+ # Dump just the last time instance to a file (the second cl arg)
+ # This can be easily changed to use any other time slice between 0
+ # and len(t)-1 inclusive. This will require additional validation
+ # of the additional input parameter, though.
+ x.single(t[-1],sys.argv[2])
+
Property changes on: SwiftApps/ematter/workflow-run/lastlammpsdump2xyz.py
___________________________________________________________________
Added: svn:executable
+ *
Added: SwiftApps/ematter/workflow-run/library.meam
===================================================================
--- SwiftApps/ematter/workflow-run/library.meam (rev 0)
+++ SwiftApps/ematter/workflow-run/library.meam 2015-01-27 22:12:52 UTC (rev 8376)
@@ -0,0 +1,182 @@
+# meam data from vax files fcc,bcc,dia 11/4/92
+# elt lat z ielement atwt
+# alpha b0 b1 b2 b3 alat esub asub
+# t0 t1 t2 t3 rozero ibar
+
+'AlS' 'fcc' 12. 13 26.9815
+4.64 2.04 3.00 6.0 1.50 4.05 3.353 1.07
+1.0 +4.50 -2.30 8.01 1.0 -5
+'SiS' 'dia' 4. 14 28.086
+4.87 4.4 5.5 5.5 5.5 5.431 4.63 1.
+1.0 2.05 4.47 -1.80 2.2 -5
+'MgS' 'hcp' 12. 12 24.305
+5.52 4.0 3.0 0.2 1.2 3.194 1.51 0.80
+1.0 10.04 9.49 -4.3 0.63 -5
+'CuS' 'fcc' 12. 29 63.54
+5.11 3.634 2.20 6 2.20 3.62 3.54 1.07
+1.0 4.91 2.49 2.95 1.10 -5
+'FeS' 'bcc' 8 26 55.847
+5.0270 3.500 2 1.00 1 2.851 4.28 0.5550
+1 -1.6 12.5 -1.40 1.0 -5
+'Sn5' 'dia' 4. 50 118.
+5.09 5.00 16.0 04.0 5.0 6.483 3.14 1.00
+1.0 2.00 5.756 -0.30 1. 0
+'Sn' 'dia' 4. 50 118.
+5.09 5.42 8.0 5.0 6.0 6.483 3.14 1.12
+1.0 3.0 5.707 +0.30 1. 0
+'Cu' 'fcc' 12. 29 63.54
+5.10570729 3.634 2.20 6 2.20 3.62 3.54 1.07
+1.0 3.13803254 2.49438711 2.95269237 1. 0
+'Ag' 'fcc' 12. 47 107.870
+5.89222008 4.456 2.20 6 2.20 4.08 2.85 1.06
+1.0 5.54097609 2.45015783 1.28843988 1. 0
+'Au' 'fcc' 12. 79 196.967
+6.34090112 5.449 2.20 6 2.20 4.07 3.93 1.04
+1.0 1.58956328 1.50776392 2.60609758 1. 0
+'Ni1' 'fcc' 12. 28 58.71
+4.99 2.45 2.20 6 2.20 3.52 4.45 1.10
+1.0 3.57 1.60 3.70 1.0 0
+'Ni2' 'fcc' 12. 28 58.71
+4.99 2.45 2.20 6 2.20 3.52 4.45 1.10
+1.0 3.57 1.60 3.70 1.0 3
+'Ni3' 'fcc' 12. 28 58.71
+4.99 2.45 1.50 6 1.50 3.52 4.45 1.10
+1.0 3.57 1.60 3.70 1.0 3
+'Ni4' 'fcc' 12. 28 58.71
+4.99 2.45 1.50 6 1.50 3.52 4.45 1.10
+1.0 3.57 1.60 3.70 1.0 0
+'Ni' 'fcc' 12. 28 58.71
+4.99 2.64 1.50 4.50 1.50 3.52 4.45 1.10
+1.0 1.692 4.987 3.683 1.0 1
+'Nix' 'fcc' 12. 28 58.71
+4.99 2.64 1.50 4.50 1.50 3.52 4.45 1.10
+1.0 0.00 0.000 3.683 1.0 1
+'Ni' 'fcc' 12. 28 58.71
+4.99 3.25 0.80 4 1.50 3.52 4.45 1.07
+1.0 -4.052 13.14 3.786 1.0 1
+'Pd' 'fcc' 12. 46 106.4
+6.43230473 4.975 2.20 6 2.20 3.89 3.91 1.01
+1.0 2.33573516 1.38343023 4.47989049 1. 0
+'Pt' 'fcc' 12. 78 195.09
+6.44221724 4.673 2.20 6 2.20 3.92 5.77 1.04
+1.0 2.73335406 -1.3759593 3.29322278 1. 0
+'Al' 'fcc' 12. 13 26.9815
+4.61 2.21 2.20 6.0 2.20 4.05 3.58 1.07
+1.0 -1.78 -2.21 8.01 0.6 0
+'Al' 'fcc' 12. 13 26.9815
+4.69 1.56 4.00 5.5 0.60 4.05 3.36 1.09
+1.0 -0.251 -3.450 8.298 0.6 1
+'Al' 'fcc' 12. 13 26.9815
+4.69 1.58 1.00 6.0 0.60 4.05 3.36 1.09
+1.0 -0.808 -2.614 8.298 0.6 1
+'Pb' 'fcc' 12. 82 207.19
+6.0564428 5.306 2.20 6 2.20 4.95 2.04 1.01
+1.0 2.74022352 3.06323991 1.2 1. 0
+'Rh' 'fcc' 12. 45 102.905
+6.0045385 1.131 1.00 2 1.00 3.8 5.75 1.05
+1.0 2.9900 4.60231784 4.8 1. 0
+'Ir' 'fcc' 12. 77 192.2
+6.52315787 1.13 1.00 2 1.00 3.84 6.93 1.05
+1.0 1.50000 8.09942666 4.8 1. 0
+'Li' 'bcc' 8. 3 6.939
+2.97244804 1.425 1.00 1.00169907 1.00 3.509 1.65 0.87
+1.0 0.26395017 0.44431129 -0.2 1. 0
+'Na' 'bcc' 8. 11 22.9898
+3.64280541 2.313 1.00 1.00173951 1.00 4.291 1.13 0.9
+1.0 3.55398839 0.68807569 -0.2 1. 0
+'K' 'bcc' 8. 19 39.102
+3.90128376 2.687 1.00 1.00186667 1.00 5.344 0.94 0.92
+1.0 5.09756981 0.69413264 -0.2 1. 0
+'V' 'bcc' 8. 23 50.942
+4.83265262 4.113 1.00 1.00095022 1.00 3.04 5.3 1
+1.0 4.20161301 4.09946561 -1 1. 0
+'Nb' 'bcc' 8. 41 92.906
+4.79306197 4.374 1.00 1.00101441 1.00 3.301 7.47 1
+1.0 3.75762849 3.82514598 -1 1. 0
+'Ta' 'bcc' 8. 73 180.948
+4.89528669 3.709 1.00 1.00099783 1.00 3.303 8.09 0.99
+1.0 6.08617812 3.35255804 -2.9 1. 0
+'Cr' 'bcc' 8. 24 51.996
+5.12169218 3.224 1.00 1.00048646 1.00 2.885 4.1 0.94
+1.0 -0.207535 12.2600006 -1.9 1. 0
+'Mo' 'bcc' 8. 42 95.94
+5.84872871 4.481 1.00 1.00065204 1.00 3.15 6.81 0.99
+1.0 3.47727181 9.48582009 -2.9 1. 0
+'W' 'bcc' 8. 74 183.85
+5.62777409 3.978 1.00 1.00065894 1.00 3.165 8.66 0.98
+1.0 3.16353338 8.24586928 -2.7 1. 0
+'WL' 'bcc' 8 74 183.85
+5.6831 6.54 1 1 1 3.1639 8.66 0.4
+1 -0.6 0.3 -8.7 1 3
+'Fe' 'bcc' 8. 26 55.847
+5.07292627 2.935 1.00 1.00080073 1.00 2.866 4.29 0.89
+1.0 5.13579244 4.12042448 -2.7 1. 0
+'Si' 'dia' 4. 14 28.086
+4.87 4.8 4.8 4.8 4.8 5.431 4.63 1.
+1.0 3.30 5.105 -0.80 1. 1
+'Si97' 'dia' 4. 14 28.086
+4.87 4.4 5.5 5.5 5.5 5.431 4.63 1.
+1.0 3.13 4.47 -1.80 2.05 0
+'Si92' 'dia' 4. 14 28.086
+4.87 4.4 5.5 5.5 5.5 5.431 4.63 1.
+1.0 3.13 4.47 -1.80 2.35 0
+'Six' 'dia' 4 14 28.086
+4.87 4.4 5.5 5.5 5.5 5.431 4.63 1.0
+1.0 2.05 4.47 -1.8 2.05 0
+'Sixb' 'dia' 4 14 28.086
+4.87 4.4 5.5 5.5 5.5 5.431 4.63 1.0
+1.0 2.05 4.47 -1.8 2.5 0
+'Mg' 'hcp' 12. 12 24.305
+5.45 2.70 0.0 0.35 3.0 3.20 1.55 1.11
+1.0 8.00 04.1 -02.0 1.0 0
+'C' 'dia' 4. 6 12.0111
+4.38 4.10 4.200 5.00 3.00 3.567 7.37 1.000
+1.0 5.0 9.34 -1.00 2.25 1
+'C' 'dia' 4. 6 12.0111
+4.38 5.20 3.87 4.00 4.50 3.567 7.37 1.278
+1.0 15. 2.09 -6.00 2.5 1
+'C' 'dia' 4. 6 12.0111
+4.38 4.50 4.00 3.50 4.80 3.567 7.37 1.00
+1.0 10.5 1.54 -8.75 3.2 1
+'C' 'dia' 4. 6 12.0111
+4.38 3.30 2.80 1.50 3.20 3.567 7.37 1.00
+1.0 10.3 1.54 -8.80 2.5 1
+'C' 'dia' 4. 6 12.0111
+4.38 4.60 3.45 4.00 4.20 3.567 7.37 1.061
+1.0 15.0 1.74 -8.00 2.5 1
+'C' 'dia' 4. 6 12.0111
+4.38 4.50 4.00 3.50 4.80 3.567 7.37 1.00
+1.0 10.5 1.54 -8.75 3.2 1
+'h' 'dim' 1. 1 1.0079
+2.96 2.70 3.5 3.4 3.4 0.74 2.235 2.27
+1.0 0.19 0.00 0.00 20.00 0
+'h' 'dim' 1. 1 1.0079
+2.96 2.00 4.0 4.0 0.0 0.74 2.235 1.00
+1.0 -0.60 -0.80 -0.0 01.0 1
+'H' 'dim' 1. 1 1.0079
+2.96 2.96 3.0 3.0 3.0 0.74 2.235 2.50
+1.0 0.20 -0.10 0.0 0.5 0
+'H' 'dim' 1. 1 1.0079
+2.96 2.0 3.0 4.0 0.0 0.74 2.225 1.00
+1.0 -0.5 -1.00 0.0 0.15 1
+'H' 'dim' 1. 1 1.0079
+2.96 2.00 2.0 2.0 2.0 0.74 2.235 1.00
+1.0 -0.60 -0.80 -0.0 01.0 2
+'Hni' 'dim' 1. 1 1.0079
+2.96 2.96 3.0 3.0 3.0 0.74 2.235 2.50
+1.0 0.2 -0.1 0.0 0.5 0
+'Hni' 'dim' 1. 1 1.0079
+2.96 2.96 3.0 2.0 3.0 0.74 2.235 36.4
+1.0 0.2 6.0 0.0 22.8 0
+'Vac' 'fcc' 12. 1 1.
+0 0 0.0 0 0.0 1E+08 0 1
+0 0 0 0 1. 0
+'zz' 'zzz' 99. 1 1.
+0 0 0.0 0 0.0 0. 0. 0.
+0 0 0 0 1. 0
+'Ti' 'hcp' 12. 1 47.880
+4.7194566335 2.70 1.00 3.00 1.00 2.9200000000 4.87 0.66
+1.0 6.80 -2.00 -12.00 1.00 3
+'N' 'dim' 1 1 14.007
+5.9600000000 2.75 4.00 4.00 4.00 1.1000000000 4.88 1.80
+1 0.05 1.00 0.00 18.00 3
Added: SwiftApps/ematter/workflow-run/pasta
===================================================================
--- SwiftApps/ematter/workflow-run/pasta (rev 0)
+++ SwiftApps/ematter/workflow-run/pasta 2015-01-27 22:12:52 UTC (rev 8376)
@@ -0,0 +1,20 @@
+#!/bin/bash
+
+filexyz=$1
+filefdf=$2
+fileresfdf=$3
+#extract after the last occurrence of Atom and move first column to last
+tac $filexyz | sed -n '0,/^Atoms/p' | sed '$d' | tac | awk '{print $2, $3, $4, $1}' > 1.tmp
+
+grep "0.0 0.0 0.0\|0.0 0.0 2.5\|0.0 0.0 5.0\|0.0 0.0 7.5" 1.tmp > tmp.extract
+grep -v "0.0 0.0 0.0\|0.0 0.0 2.5\|0.0 0.0 5.0\|0.0 0.0 7.5" 1.tmp >> tmp.extract
+
+#delete everything between the coordinates block
+sed -i '/\%block AtomicCoordinatesAndAtomicSpecies/,/%endblock AtomicCoordinatesAndAtomicSpecies/{//!d}' $filefdf
+
+cp $filefdf $fileresfdf
+
+#insert the tmp.extract between the above patterns
+sed -i '/\%block AtomicCoordinatesAndAtomicSpecies/ r tmp.extract' $fileresfdf
+
+echo "Pasta served"
Property changes on: SwiftApps/ematter/workflow-run/pasta
___________________________________________________________________
Added: svn:executable
+ *
Added: SwiftApps/ematter/workflow-run/runblues
===================================================================
--- SwiftApps/ematter/workflow-run/runblues (rev 0)
+++ SwiftApps/ematter/workflow-run/runblues 2015-01-27 22:12:52 UTC (rev 8376)
@@ -0,0 +1,5 @@
+#! /bin/sh
+
+#nohup /home/ketan/swift-0.95/cog/modules/swift/dist/swift-svn/bin/swift -sites.file sites.blues.xml -config cf -tc.file apps workflow.localblues.swift </dev/null &>/dev/null &
+/home/ketan/swift-0.95/cog/modules/swift/dist/swift-svn/bin/swift -sites.file sites.blues.xml -config cf -tc.file apps workflow.localblues.swift
+#$HOME/swift-0.95-main/cog/modules/swift/dist/swift-svn/bin/swift -sites.file cobalt-local.xml -config cf -tc.file apps workflow.swift
Property changes on: SwiftApps/ematter/workflow-run/runblues
___________________________________________________________________
Added: svn:executable
+ *
Added: SwiftApps/ematter/workflow-run/runlocal
===================================================================
--- SwiftApps/ematter/workflow-run/runlocal (rev 0)
+++ SwiftApps/ematter/workflow-run/runlocal 2015-01-27 22:12:52 UTC (rev 8376)
@@ -0,0 +1,3 @@
+#! /bin/sh
+
+/home/ketan/swift-0.95/cog/modules/swift/dist/swift-svn/bin/swift -sites.file sites.local.xml -config cf -tc.file apps workflow.blues.swift
Property changes on: SwiftApps/ematter/workflow-run/runlocal
___________________________________________________________________
Added: svn:executable
+ *
Added: SwiftApps/ematter/workflow-run/sites.blues.xml
===================================================================
--- SwiftApps/ematter/workflow-run/sites.blues.xml (rev 0)
+++ SwiftApps/ematter/workflow-run/sites.blues.xml 2015-01-27 22:12:52 UTC (rev 8376)
@@ -0,0 +1,38 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<config xmlns="http://www.ci.uchicago.edu/swift/SwiftSites">
+<pool handle="blues">
+ <execution provider="coaster" jobmanager="local:pbs"/>
+ <filesystem provider="local" url="none" />
+ <profile namespace="globus" key="maxtime">20400</profile>
+ <profile namespace="globus" key="maxWalltime">03:40:00</profile>
+ <profile namespace="globus" key="jobsPerNode">1</profile>
+ <profile namespace="globus" key="slots">10</profile>
+ <profile namespace="globus" key="ppn">2</profile>
+ <profile namespace="globus" key="nodeGranularity">8</profile>
+ <profile namespace="globus" key="maxnodes">8</profile>
+ <profile namespace="karajan" key="jobThrottle">2.20</profile>
+ <profile namespace="karajan" key="initialScore">10000</profile>
+ <workdirectory>/home/ketan/swift.workdir</workdirectory>
+</pool>
+
+<pool handle="localhost">
+ <execution provider="coaster" jobmanager="local:local" />
+
+ <profile namespace="globus" key="slots">1</profile>
+
+ <profile namespace="karajan" key="jobThrottle">2.06</profile>
+ <profile namespace="karajan" key="initialScore">10000</profile>
+ <profile namespace="globus" key="jobsPerNode">20</profile>
+ <profile namespace="globus" key="maxwalltime">05:00:00</profile>
+ <profile namespace="globus" key="walltime">38000</profile>
+ <profile namespace="globus" key="maxnodes">1</profile>
+ <profile namespace="globus" key="nodegranularity">1</profile>
+
+ <workdirectory>/home/ketan/swift.workdir</workdirectory>
+ <filesystem provider="local"/>
+
+</pool>
+
+</config>
+
+
Added: SwiftApps/ematter/workflow-run/sites.local.xml
===================================================================
--- SwiftApps/ematter/workflow-run/sites.local.xml (rev 0)
+++ SwiftApps/ematter/workflow-run/sites.local.xml 2015-01-27 22:12:52 UTC (rev 8376)
@@ -0,0 +1,12 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<config xmlns="http://www.ci.uchicago.edu/swift/SwiftSites">
+ <pool handle="localblues">
+ <execution provider="local" />
+ <profile namespace="karajan" key="jobThrottle">0.07</profile>
+ <profile namespace="karajan" key="initialScore">10000</profile>
+ <filesystem provider="local"/>
+ <workdirectory>/home/ketan/swift.work</workdirectory>
+ <profile namespace="swift" key="stagingMethod">local</profile>
+ </pool>
+</config>
+
Added: SwiftApps/ematter/workflow-run/smeagol_leadwrap
===================================================================
--- SwiftApps/ematter/workflow-run/smeagol_leadwrap (rev 0)
+++ SwiftApps/ematter/workflow-run/smeagol_leadwrap 2015-01-27 22:12:52 UTC (rev 8376)
@@ -0,0 +1,31 @@
+#!/bin/bash
+
+infdf=$1
+
+cat << EOF > job.sub
+#!/bin/bash
+
+#PBS -l nodes=4:ppn=2
+#PBS -l walltime=00:25:00
+#PBS -A swift
+#PBS -N leads
+#PBS -o leadscalc.out
+#PBS -j oe
+
+export OMP_NUM_THREADS=8
+cd \$PBS_O_WORKDIR
+
+mpirun -machinefile \$PBS_NODEFILE -np \$(wc -l < \$PBS_NODEFILE) /home/heinonen/smeagol-1.2-Feb-2014/smeagol-1.2_blues/Src/smeagol-1.2_csg < $infdf
+EOF
+
+chmod 755 job.sub
+jobid=$(qsub job.sub)
+
+while true; do
+ jobstate=$(qstat -f $jobid | grep job_state | awk -F= '{print $2}')
+ if [[ "$jobstate" == *"E"* ]]; then
+ exit 0
+ fi
+ sleep 2
+done
+
Property changes on: SwiftApps/ematter/workflow-run/smeagol_leadwrap
___________________________________________________________________
Added: svn:executable
+ *
Added: SwiftApps/ematter/workflow-run/smeagol_t0wrap
===================================================================
--- SwiftApps/ematter/workflow-run/smeagol_t0wrap (rev 0)
+++ SwiftApps/ematter/workflow-run/smeagol_t0wrap 2015-01-27 22:12:52 UTC (rev 8376)
@@ -0,0 +1,31 @@
+#!/bin/bash
+
+infdf=$1
+
+cat << EOF > job.sub
+#!/bin/bash
+
+#PBS -l nodes=16:ppn=2
+#PBS -l walltime=02:25:00
+#PBS -A swift
+#PBS -N transport0
+#PBS -o transport0.out
+#PBS -j oe
+
+export OMP_NUM_THREADS=8
+cd \$PBS_O_WORKDIR
+
+mpirun -machinefile \$PBS_NODEFILE -np \$(wc -l < \$PBS_NODEFILE) /home/heinonen/smeagol-1.2-Feb-2014/smeagol-1.2_blues/Src/smeagol-1.2_csg < $infdf
+EOF
+
+chmod 755 job.sub
+jobid=$(qsub job.sub)
+
+while true; do
+ jobstate=$(qstat -f $jobid | grep job_state | awk -F= '{print $2}')
+ if [[ "$jobstate" == *"E"* ]]; then
+ exit 0
+ fi
+ sleep 2
+done
+
Property changes on: SwiftApps/ematter/workflow-run/smeagol_t0wrap
___________________________________________________________________
Added: svn:executable
+ *
Added: SwiftApps/ematter/workflow-run/smeagol_tnwrap
===================================================================
--- SwiftApps/ematter/workflow-run/smeagol_tnwrap (rev 0)
+++ SwiftApps/ematter/workflow-run/smeagol_tnwrap 2015-01-27 22:12:52 UTC (rev 8376)
@@ -0,0 +1,31 @@
+#!/bin/bash
+
+infdf=$1
+
+cat << EOF > job.sub
+#!/bin/bash
+
+#PBS -l nodes=16:ppn=2
+#PBS -l walltime=02:55:00
+#PBS -A swift
+#PBS -N transport$infdf
+#PBS -o transport$infdf.out
+#PBS -j oe
+
+export OMP_NUM_THREADS=8
+cd \$PBS_O_WORKDIR
+
+mpirun -machinefile \$PBS_NODEFILE -np \$(wc -l < \$PBS_NODEFILE) /home/heinonen/smeagol-1.2-Feb-2014/smeagol-1.2_blues/Src/smeagol-1.2_csg < $infdf
+EOF
+
+chmod 755 job.sub
+jobid=$(qsub job.sub)
+
+while true; do
+ jobstate=$(qstat -f $jobid | grep job_state | awk -F= '{print $2}')
+ if [[ "$jobstate" == *"E"* ]]; then
+ exit 0
+ fi
+ sleep 2
+done
+
Property changes on: SwiftApps/ematter/workflow-run/smeagol_tnwrap
___________________________________________________________________
Added: svn:executable
+ *
Added: SwiftApps/ematter/workflow-run/workflow.blues.swift
===================================================================
--- SwiftApps/ematter/workflow-run/workflow.blues.swift (rev 0)
+++ SwiftApps/ematter/workflow-run/workflow.blues.swift 2015-01-27 22:12:52 UTC (rev 8376)
@@ -0,0 +1,157 @@
+/* ==
+This is a Swift workflow script for the ematter application. The script contains the following parts:
+
+-- A one-line type declaration
+-- App function definitions
+-- Input files and variables definitions
+-- Output files definitions
+-- Invocation of app functions
+== */
+
+type file;
+
+
+/* == App function definitions == */
+
+/* == Lammps app definition == */
+app (file _dump) lammps_app (file _in, file _geo, file _eam, file _tinmeam, file _libmeam)
+{
+ lammps "-in" @_in;
+}
+
+/* == Pizza app definition == */
+app (file _xyz) pizza_app (file _pizza_src, file _dump)
+{
+ python @_pizza_src @_dump @_xyz;
+}
+
+/* == Pasta app definition == */
+app (file _fdf) pasta_app (file _pasta_src, file _xyz, file _fdf_tmp)
+{
+ bash @_pasta_src @_xyz @_fdf_tmp @_fdf;
+}
+
+/* == Smeagol lead app definition == */
+app (file _tindm, file _tinhst,
+ file _bulklft, file _bulkrgt,
+ file _out) smeagol_lead_app (file _input_leadsfdf, file[] _psf)
+{
+ mpiexec "/home/heinonen/smeagol-1.2-Feb-2014/smeagol-1.2_blues/Src/smeagol-1.2_csg" stdin=@_input_leadsfdf stdout=@_out;
+}
+
+/* == Smeagol transport V0 app definition == */
+app (file _tio2auhm, file _tio2audm,
+ file _out) smeagol_v0_app ( file _au3dm, file _au3hst,
+ file _bulklft, file _bulkrgt,
+ file _inputfdf, file[] _psf)
+{
+ mpiexec "/home/heinonen/smeagol-1.2-Feb-2014/smeagol-1.2_blues/Src/smeagol-1.2_csg" stdin=@_inputfdf stdout=@_out;
+}
+
+/* == Generate fdfs app definition == */
+app (file _fdf) gen_fdf(file _genfdf_src, float _r, file _infdf)
+{
+ bash @_genfdf_src _r @_infdf stdout=@_fdf;
+}
+
+/* == Smeagol transport Vn app definition == */
+app (file _trc_out, file _out) smeagol_vn_app (
+ file _au3dm, file _au3hst,
+ file _bulklft, file _bulkrgt,
+ file _inputfdf, file[] _psf )
+{
+ mpiexec "/home/heinonen/smeagol-1.2-Feb-2014/smeagol-1.2_blues/Src/smeagol-1.2_csg" stdin=@_inputfdf stdout=@_out;
+}
+
+/* == Input files definitions: Make sure these files are available in the current directory == */
+file lammps_in <"in.lammps">;
+file lammps_geo <"TiN-Ta-HfO2-TiN.geo">;
+file lammps_eam <"Ta.lammps.eam">;
+file tin_meam <"TiN.meam">;
+file lib_meam <"library.meam">;
+
+file fdf_leads<"input_leads.fdf">;
+file fdf_v0<"input_t0.fdf">;
+
+file pizza_src<"lastlammpsdump2xyz.py">;
+file pasta_src<"pasta">;
+file genfdf_src<"genfdf">;
+
+file psf[] <filesys_mapper; pattern="*.psf">;
+
+/* == Output files definitions == */
+file xyz <"forsmeagol.xyz">;
+file lammps_dump <"lammps.dump">;
+file fdf_proc<"input_proc.fdf">;
+
+file smeagol_lead_out <"smeagol_out/smeagol.lead.out">;
+file smeagol_transport_out<"smeagol_out/smeagol.transport.out">;
+file tindm <"TiN.DM">;
+file tinhst <"TiN.HST">;
+
+file bulklft <"bulklft.DAT">;
+file bulkrgt <"bulkrgt.DAT">;
+
+file tio2auhm<"TiO2Au.HM">;
+file tio2audm<"TiO2Au.DM">;
+
+/* == unused for now
+file[] smeagol_transport_outn<simple_mapper; location="smeagol_out",
+ prefix="smeagol.", suffix=".out">;
+file[] fdf_proc_vn;
+
+float Vstart=0.1; //== Change this value to change the starting voltage ==
+float Vend=1.0; //== Change this value to change the ending voltage ==
+float Vstep=0.1;
+== */
+
+string Vs[]=["0.1","0.2","0.3","0.4","0.5","0.6","0.7","0.8","0.9","1.0"];
+
+/* == End files and variable declaration == */
+
+/* == Invocation of apps == */
+
+/* == Invoke lammps == */
+(lammps_dump) = lammps_app (lammps_in, lammps_geo, lammps_eam, tin_meam, lib_meam);
+
+/* == Invoke pizza == */
+(xyz) = pizza_app(pizza_src, lammps_dump);
+
+
+/* == Invoke smeagol lead == */
+(tindm, tinhst,
+ bulklft, bulkrgt,
+ smeagol_lead_out) = smeagol_lead_app (fdf_leads, psf);
+
+
+/* == Invoke smeagol transport V0 == */
+(tio2auhm, tio2audm,
+ smeagol_transport_out) = smeagol_v0_app(tindm, tinhst,
+ bulklft, bulkrgt,
+ fdf_v0, psf);
+
+/* == Invoke pasta == */
+
+(fdf_proc) = pasta_app(pasta_src, xyz, fdf_v0);
+
+/* ==
+In a parallel 'foreach' loop, invoke gen_fdf and smeagol for the n V calculations
+== */
+
+foreach v,i in Vs
+{
+
+/* == generate fdfs for different voltages == */
+string fdfname = strcat("input_", v, ".fdf");
+file fdf_proc_vn <single_file_mapper; file=fdfname>;
+
+fdf_proc_vn = gen_fdf(genfdf_src, toFloat(v), fdf_proc);
+
+string outname = strcat("smeagol_out/bias_", v, ".out");
+file smeagol_transport_outn <single_file_mapper; file=outname>;
+file smeagol_trc_out <single_file_mapper; file=strcat("0.TiO2Au_", v, ".TRC")>;
+
+(smeagol_trc_out, smeagol_transport_outn) = smeagol_vn_app(tindm, tinhst, bulklft, bulkrgt, fdf_proc_vn, psf);
+
+}
+
Added: SwiftApps/ematter/workflow-run/workflow.localblues.swift
===================================================================
--- SwiftApps/ematter/workflow-run/workflow.localblues.swift (rev 0)
+++ SwiftApps/ematter/workflow-run/workflow.localblues.swift 2015-01-27 22:12:52 UTC (rev 8376)
@@ -0,0 +1,164 @@
+
+/* ==
+This is a Swift workflow script for the ematter application. The script contains the following parts:
+
+-- A one-line type declaration
+-- App function definitions
+-- Input files and variables definitions
+-- Output files definitions
+-- Invocation of app functions
+== */
+
+type file;
+
+
+/* == App function definitions == */
+
+/* == Lammps app definition == */
+app (file _dump) lammps_app (file _in, file _geo, file _eam, file _tinmeam, file _libmeam)
+{
+ lammps "-in" @_in;
+}
+
+/* == Pizza app definition == */
+app (file _xyz) pizza_app (file _pizza_src, file _dump)
+{
+ python @_pizza_src @_dump @_xyz;
+}
+
+/* == Pasta app definition == */
+app (file _fdf) pasta_app (file _pasta_src, file _xyz, file _fdf_tmp)
+{
+ bash @_pasta_src @_xyz @_fdf_tmp @_fdf;
+}
+
+/* == Smeagol lead app definition == */
+app (file _tindm, file _tinhst,
+ file _bulklft, file _bulkrgt,
+ file _out) smeagol_lead_app (file _smeagol_leadwrap, file _input_leadsfdf, file[] _psf)
+{
+ localbash @_smeagol_leadwrap @_input_leadsfdf stdout=@_out;
+}
+
+/* == Smeagol transport V0 app definition == */
+app (file _tio2auhm, file _tio2audm,
+ file _out) smeagol_v0_app ( file _smeagol_t0wrap, file _au3dm, file _au3hst,
+ file _bulklft, file _bulkrgt,
+ file _inputfdf, file[] _psf)
+{
+ //mpiexec "/home/heinonen/smeagol-1.2-Feb-2014/smeagol-1.2_blues/Src/smeagol-1.2_csg" stdin=@_inputfdf stdout=@_out;
+ localbash @_smeagol_t0wrap @_inputfdf stdout=@_out;
+}
+
+/* == Generate fdfs app definition == */
+app (file _fdf) gen_fdf(file _genfdf_src, float _r, file _infdf)
+{
+ bash @_genfdf_src _r @_infdf stdout=@_fdf;
+}
+
+/* == Smeagol transport Vn app definition == */
+app (file _trc_out, file _out) smeagol_vn_app (
+ file _smeagol_tnwrap, file _au3dm, file _au3hst,
+ file _bulklft, file _bulkrgt,
+ file _inputfdf, file[] _psf )
+{
+ //mpiexec "/home/heinonen/smeagol-1.2-Feb-2014/smeagol-1.2_blues/Src/smeagol-1.2_csg" stdin=@_inputfdf stdout=@_out;
+ localbash @_smeagol_tnwrap @_inputfdf stdout=@_out;
+}
+
+/* == Input files definitions: Make sure these files are available in the current directory == */
+file smeagol_leadwrap<"smeagol_leadwrap">;
+file smeagol_t0wrap<"smeagol_t0wrap">;
+file smeagol_tnwrap<"smeagol_tnwrap">;
+
+file lammps_in <"in.lammps">;
+file lammps_geo <"TiN-Ta-HfO2-TiN.geo">;
+file lammps_eam <"Ta.lammps.eam">;
+file tin_meam <"TiN.meam">;
+file lib_meam <"library.meam">;
+
+file fdf_leads<"input_leads.fdf">;
+file fdf_v0<"input_t0.fdf">;
+
+file pizza_src<"lastlammpsdump2xyz.py">;
+file pasta_src<"pasta">;
+file genfdf_src<"genfdf">;
+
+file psf[] <filesys_mapper; pattern="*.psf">;
+
+/* == Output files definitions == */
+file xyz <"forsmeagol.xyz">;
+file lammps_dump <"lammps.dump">;
+file fdf_proc<"input_proc.fdf">;
+
+file smeagol_lead_out <"smeagol_out/smeagol.lead.out">;
+file smeagol_transport_out<"smeagol_out/smeagol.transport.out">;
+file tindm <"TiN.DM">;
+file tinhst <"TiN.HST">;
+
+file bulklft <"bulklft.DAT">;
+file bulkrgt <"bulkrgt.DAT">;
+
+file tio2auhm<"TiO2Au.HM">;
+file tio2audm<"TiO2Au.DM">;
+
+/* == unused for now
+file[] smeagol_transport_outn<simple_mapper; location="smeagol_out",
+ prefix="smeagol.", suffix=".out">;
+file[] fdf_proc_vn;
+
+float Vstart=0.1; //== Change this value to change the starting voltage ==
+float Vend=1.0; //== Change this value to change the ending voltage ==
+float Vstep=0.1;
+== */
+
+string Vs[]=["0.1","0.2","0.3","0.4","0.5","0.6","0.7","0.8","0.9","1.0"];
+
+/* == End files and variable declaration == */
+
+/* == Invocation of apps == */
+
+/* == Invoke lammps == */
+(lammps_dump) = lammps_app (lammps_in, lammps_geo, lammps_eam, tin_meam, lib_meam);
+
+/* == Invoke pizza == */
+(xyz) = pizza_app(pizza_src, lammps_dump);
+
+
+/* == Invoke smeagol lead == */
+(tindm, tinhst,
+ bulklft, bulkrgt,
+ smeagol_lead_out) = smeagol_lead_app (smeagol_leadwrap, fdf_leads, psf);
+
+
+/* == Invoke smeagol transport V0 == */
+(tio2auhm, tio2audm,
+ smeagol_transport_out) = smeagol_v0_app(smeagol_t0wrap, tindm, tinhst,
+ bulklft, bulkrgt,
+ fdf_v0, psf);
+
+/* == Invoke pasta == */
+
+(fdf_proc) = pasta_app(pasta_src, xyz, fdf_v0);
+
+/* ==
+In a parallel 'foreach' loop, invoke gen_fdf and smeagol for the n V calculations
+== */
+
+foreach v,i in Vs
+{
+
+/* == generate fdfs for different voltages == */
+string fdfname = strcat("input_", v, ".fdf");
+file fdf_proc_vn <single_file_mapper; file=fdfname>;
+
+fdf_proc_vn = gen_fdf(genfdf_src, toFloat(v), fdf_proc);
+
+string outname = strcat("smeagol_out/bias_", v, ".out");
+file smeagol_transport_outn <single_file_mapper; file=outname>;
+file smeagol_trc_out <single_file_mapper; file=strcat("0.TiO2Au_", v, ".TRC")>;
+
+(smeagol_trc_out, smeagol_transport_outn) = smeagol_vn_app(smeagol_tnwrap, tindm, tinhst, bulklft, bulkrgt, fdf_proc_vn, psf);
+
+}
+
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