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cleanup: removed input files from reference directories [Gerardo] 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@972 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
ballabio 2004-06-15 09:39:40 +00:00
parent 518163fa0e
commit 0c1a159923
77 changed files with 0 additions and 3239 deletions
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9
examples/example02/reference/c.phG.in
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@ -1,9 +0,0 @@
phonons of c at Gamma
&inputph
tr2_ph=1.0d-14,
epsil=.true.,
prefix='C',
amass(1)=12.0107,
outdir='/home/dalcorso/tmp/'
/
0.0 0.0 0.0

26
examples/example02/reference/c.scf.in
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@ -1,26 +0,0 @@
&control
calculation='scf',
restart_mode='from_scratch',
prefix='C',
pseudo_dir = '/home/dalcorso/O-sesame/pseudo/',
outdir='/home/dalcorso/tmp/'
/
&system
ibrav = 2, celldm(1) =6.74, nat= 2, ntyp= 1,
nr1=32,
nr2=32,
nr3=32,
ecutwfc = 27.0
ecutrho = 300.0
/
&electrons
mixing_beta = 0.7
conv_thr = 1.0d-9
/
ATOMIC_SPECIES
C 12.0107 C.pz-rrkjus.UPF
ATOMIC_POSITIONS
C 0.00 0.00 0.00
C 0.25 0.25 0.25
K_POINTS AUTOMATIC
4 4 4 1 1 1

31
examples/example02/reference/ni.nscf.in
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@ -1,31 +0,0 @@
&control
calculation='phonon'
restart_mode='from_scratch',
tprnfor = .true.
prefix='ni',
pseudo_dir = '/home/dalcorso/O-sesame/pseudo/',
outdir='/home/dalcorso/tmp/'
/
&system
ibrav= 2, celldm(1) =6.65, nat= 1, ntyp= 1,
nspin=2,
starting_magnetization(1)=0.5,
degauss=0.02,
smearing='mp',
occupations='smearing',
ecutwfc =27.0
ecutrho =300.0
/
&electrons
conv_thr = 1.0d-8
mixing_beta = 0.7
/
&phonon
xqq(1) = .00, xqq(2) = .00, xqq(3) = 1.00
/
ATOMIC_SPECIES
Ni 58.6934 Ni.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS
Ni 0.00 0.00 0.00
K_POINTS AUTOMATIC
4 4 4 1 1 1

8
examples/example02/reference/ni.phX.in
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@ -1,8 +0,0 @@
phonons of Ni at X
&inputph
tr2_ph=1.0d-14,
prefix='ni',
amass(1)=58.6934,
outdir='/home/dalcorso/tmp/'
/
0.0 0.0 1.0

28
examples/example02/reference/ni.scf.in
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@ -1,28 +0,0 @@
&control
calculation='scf'
restart_mode='from_scratch',
tprnfor = .true.
prefix='ni',
pseudo_dir = '/home/dalcorso/O-sesame/pseudo/',
outdir='/home/dalcorso/tmp/'
/
&system
ibrav=2, celldm(1) =6.65, nat= 1, ntyp= 1,
nspin=2,
starting_magnetization(1)=0.5,
degauss=0.02,
smearing='mp',
occupations='smearing',
ecutwfc =27.0
ecutrho =300.0
/
&electrons
conv_thr = 1.0d-8
mixing_beta = 0.7
/
ATOMIC_SPECIES
Ni 58.6934 Ni.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS
Ni 0.00 0.00 0.00
K_POINTS AUTOMATIC
4 4 4 1 1 1

33
examples/example02/reference/si.nscfX.in
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@ -1,33 +0,0 @@
&control
calculation='phonon'
prefix = 'si'
pseudo_dir = '/home/giannozz/O-sesame/pseudo//',
outdir='/home/giannozz/tmp//'
/
&system
ibrav= 2, celldm(1) =10.20, nat= 2, ntyp= 1,
ecutwfc =18.0,
/
&electrons
conv_thr = 1.0d-8
/
&phonon
xqq(1)=1.0, xqq(2)=0.0, xqq(3)=0.0
/
ATOMIC_SPECIES
Si 28.086 Si.vbc.UPF
ATOMIC_POSITIONS
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS
10
0.1250000 0.1250000 0.1250000 1.00
0.1250000 0.1250000 0.3750000 3.00
0.1250000 0.1250000 0.6250000 3.00
0.1250000 0.1250000 0.8750000 3.00
0.1250000 0.3750000 0.3750000 3.00
0.1250000 0.3750000 0.6250000 6.00
0.1250000 0.3750000 0.8750000 6.00
0.1250000 0.6250000 0.6250000 3.00
0.3750000 0.3750000 0.3750000 1.00
0.3750000 0.3750000 0.6250000 3.00

33
examples/example02/reference/si.nscfXsingle.in
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@ -1,33 +0,0 @@
&control
calculation='phonon'
prefix = 'si'
pseudo_dir = '/home/giannozz/O-sesame/pseudo//',
outdir='/home/giannozz/tmp//'
/
&system
ibrav= 2, celldm(1) =10.20, nat= 2, ntyp= 1,
ecutwfc =18.0,
/
&electrons
conv_thr = 1.0d-8
/
&phonon
xqq(1)=1.0, xqq(2)=0.0, xqq(3)=0.0, modenum=3
/
ATOMIC_SPECIES
Si 28.086 Si.vbc.UPF
ATOMIC_POSITIONS
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS
10
0.1250000 0.1250000 0.1250000 1.00
0.1250000 0.1250000 0.3750000 3.00
0.1250000 0.1250000 0.6250000 3.00
0.1250000 0.1250000 0.8750000 3.00
0.1250000 0.3750000 0.3750000 3.00
0.1250000 0.3750000 0.6250000 6.00
0.1250000 0.3750000 0.8750000 6.00
0.1250000 0.6250000 0.6250000 3.00
0.3750000 0.3750000 0.3750000 1.00
0.3750000 0.3750000 0.6250000 3.00

10
examples/example02/reference/si.phG.in
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@ -1,10 +0,0 @@
phonons of si at Gamma
&inputph
tr2_ph=1.0d-14,
prefix='si',
epsil=.true.,
amass(1)=28.08,
outdir='/home/giannozz/tmp//',
fildyn='si.dynG',
/
0.0 0.0 0.0

9
examples/example02/reference/si.phX.in
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@ -1,9 +0,0 @@
phonons of si at Gamma
&inputph
tr2_ph=1.0d-14,
prefix='si',
amass(1)=28.08,
outdir='/home/giannozz/tmp//',
fildyn='si.dynX',
/
1.0 0.0 0.0

8
examples/example02/reference/si.phXsingle.in
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@ -1,8 +0,0 @@
phonons of si at Gamma
&inputph
tr2_ph=1.0d-14,
prefix='si',
amass(1)=28.08,
outdir='/home/giannozz/tmp//'
/
1.0 0.0 0.0

32
examples/example02/reference/si.scf.in
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@ -1,32 +0,0 @@
&control
calculation='scf',
restart_mode='from_scratch',
prefix='si'
pseudo_dir = '/home/giannozz/O-sesame/pseudo//',
outdir='/home/giannozz/tmp//'
/
&system
ibrav = 2, celldm(1) =10.20, nat= 2, ntyp= 1,
ecutwfc = 18.0
/
&electrons
mixing_beta = 0.7
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
Si 28.086 Si.vbc.UPF
ATOMIC_POSITIONS
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS
10
0.1250000 0.1250000 0.1250000 1.00
0.1250000 0.1250000 0.3750000 3.00
0.1250000 0.1250000 0.6250000 3.00
0.1250000 0.1250000 0.8750000 3.00
0.1250000 0.3750000 0.3750000 3.00
0.1250000 0.3750000 0.6250000 6.00
0.1250000 0.3750000 0.8750000 6.00
0.1250000 0.6250000 0.6250000 3.00
0.3750000 0.3750000 0.3750000 1.00
0.3750000 0.3750000 0.6250000 3.00

40
examples/example03/reference/al001.mm.in
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@ -1,40 +0,0 @@
&control
calculation='relax'
title='Al 001 7 layers + 4 vacuum'
restart_mode='from_scratch',
pseudo_dir = '/home/giannozz/O-sesame/pseudo//',
outdir='/home/giannozz/tmp//'
disk_io='high',
dt=120,
forc_conv_thr =5.d-5,
nstep = 100
/
&system
ibrav= 6, celldm(1) =5.3033, celldm(3) = 8.0,
nat=7, ntyp=1,
ecutwfc = 12.0,
occupations='smearing', smearing='methfessel-paxton', degauss=0.05
/
&electrons
conv_thr = 1.0d-6
mixing_beta = 0.3
/
&ions
ion_dynamics='damp',
potential_extrapolation='wfc2'
/
ATOMIC_SPECIES
Al 26.98 Al.vbc.UPF
ATOMIC_POSITIONS
Al 0.5000000 0.5000000 -2.121320
Al 0.0000000 0.0000000 -1.414213
Al 0.5000000 0.5000000 -0.707107
Al 0.0000000 0.0000000 0.000000
Al 0.5000000 0.5000000 0.707107
Al 0.0000000 0.0000000 1.414213
Al 0.5000000 0.5000000 2.121320
K_POINTS
3
0.125 0.125 0.0 1.0
0.125 0.375 0.0 2.0
0.375 0.375 0.0 1.0

35
examples/example03/reference/al001.rx.in
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@ -1,35 +0,0 @@
&control
calculation='relax'
title='Al 001 7 layers + 4 vacuum'
restart_mode='from_scratch',
pseudo_dir = '/home/giannozz/O-sesame/pseudo//',
outdir='/home/giannozz/tmp//'
/
&system
ibrav= 6, celldm(1) =5.3033, celldm(3) = 8.0,
nat=7, ntyp=1,
ecutwfc = 12.0,
occupations='smearing', smearing='methfessel-paxton', degauss=0.05
/
&electrons
conv_thr = 1.0d-6
mixing_beta = 0.3
/
&ions
upscale=10
/
ATOMIC_SPECIES
Al 26.98 Al.vbc.UPF
ATOMIC_POSITIONS
Al 0.5000000 0.5000000 -2.121320
Al 0.0000000 0.0000000 -1.414213
Al 0.5000000 0.5000000 -0.707107
Al 0.0000000 0.0000000 0.000000
Al 0.5000000 0.5000000 0.707107
Al 0.0000000 0.0000000 1.414213
Al 0.5000000 0.5000000 2.121320
K_POINTS
3
0.125 0.125 0.0 1.0
0.125 0.375 0.0 2.0
0.375 0.375 0.0 1.0

29
examples/example03/reference/co.rx.in
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@ -1,29 +0,0 @@
&control
calculation='relax'
restart_mode='from_scratch',
prefix='CO',
pseudo_dir = '/home/giannozz/O-sesame/pseudo//',
outdir='/home/giannozz/tmp//'
/
&system
ibrav=0, nat=2, ntyp=2,
ecutwfc = 24.0, ecutrho = 144.0
/
&electrons
conv_thr = 1.0d-8
mixing_beta = 0.7
/
&ions
upscale=10
/
ATOMIC_SPECIES
O 16.00 O.LDA.US.RRKJ3.UPF
C 12.00 CUS.RRKJ3.UPF
ATOMIC_POSITIONS {bohr}
C 2.256 0.0 0.0
O 0.0 0.0 0.0 0 0 0
CELL_PARAMETERS {cubic}
12.0 0.0 0.0
0.0 12.0 0.0
0.0 0.0 12.0
K_POINTS {Gamma}

27
examples/example04/reference/si.md2.in
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@ -1,27 +0,0 @@
&control
calculation='md'
restart_mode='from_scratch',
pseudo_dir = '/home/giannozz/O-sesame/pseudo//',
outdir='/home/giannozz/tmp//',
dt=20,
nstep=100,
disk_io='high'
/
&system
ibrav= 2, celldm(1)=10.18, nat= 2, ntyp= 1,
ecutwfc = 8.0, nosym=.true.
/
&electrons
conv_thr = 1.0d-8
mixing_beta = 0.7
/
&ions
potential_extrapolation='wfc2'
/
ATOMIC_SPECIES
Si 28.086 Si.vbc.UPF
ATOMIC_POSITIONS
Si -0.123 -0.123 -0.123
Si 0.123 0.123 0.123
K_POINTS {automatic}
1 1 1 0 0 0

31
examples/example04/reference/si.md2_G3X.in
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@ -1,31 +0,0 @@
&control
calculation='md'
restart_mode='from_scratch',
pseudo_dir = '/home/giannozz/O-sesame/pseudo//',
outdir='/home/giannozz/tmp//',
dt=20,
nstep=100,
disk_io='high'
/
&system
ibrav= 2, celldm(1)=10.18, nat= 2, ntyp= 1,
ecutwfc = 8.0, nosym=.true.
/
&electrons
conv_thr = 1.0d-8,
mixing_beta = 0.7
/
&ions
potential_extrapolation='wfc2'
/
ATOMIC_SPECIES
Si 28.086 Si.vbc.UPF
ATOMIC_POSITIONS
Si -0.123 -0.123 -0.123
Si 0.123 0.123 0.123
K_POINTS
4
0.0 0.0 0.0 1.0
1.0 0.0 0.0 1.0
0.0 1.0 0.0 1.0
0.0 0.0 1.0 1.0

33
examples/example04/reference/si.md8.in
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@ -1,33 +0,0 @@
&control
calculation='md'
restart_mode='from_scratch',
pseudo_dir = '/home/giannozz/O-sesame/pseudo//',
outdir='/home/giannozz/tmp//',
dt=20,
nstep=100,
disk_io='high'
/
&system
ibrav= 1, celldm(1)=10.18, nat= 8, ntyp= 1,
ecutwfc = 8.0, nosym=.true.
/
&electrons
conv_thr = 1.0d-8,
mixing_beta = 0.7
/
&ions
potential_extrapolation='wfc2'
/
ATOMIC_SPECIES
Si 28.086 Si.vbc.UPF
ATOMIC_POSITIONS
Si -0.123 -0.123 -0.123
Si 0.377 0.377 -0.123
Si 0.377 -0.123 0.377
Si -0.123 0.377 0.377
Si 0.123 0.123 0.123
Si 0.623 0.623 0.123
Si 0.623 0.123 0.623
Si 0.123 0.623 0.623
K_POINTS {automatic}
1 1 1 0 0 0

12
examples/example05/reference/si.chdens.in
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@ -1,12 +0,0 @@
&input
nfile = 1
filepp(1) = 'sicharge'
weight(1) = 1.0
iflag = 2
plot_out = 1
output_format = 2
fileout = 'si.rho.dat'
e1(1) =1.0, e1(2)=1.0, e1(3) = 0.0,
e2(1) =0.0, e2(2)=0.0, e2(3) = 1.0,
nx=56, ny=40
/

4
examples/example05/reference/si.plotrho.in
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@ -1,4 +0,0 @@
si.rho.dat
si.rho.ps
n
0 0.09 6

6
examples/example05/reference/si.pp_rho.in
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@ -1,6 +0,0 @@
&inputpp
prefix = 'si'
outdir = '/home/giannozz/tmp//'
filplot = 'sicharge'
plot_num= 0
/

32
examples/example05/reference/si.scf.in
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@ -1,32 +0,0 @@
&control
calculation='scf'
restart_mode='from_scratch',
prefix='si'
pseudo_dir = '/home/giannozz/O-sesame/pseudo//',
outdir='/home/giannozz/tmp//'
/
&system
ibrav= 2, celldm(1)= 10.2, nat= 2, ntyp= 1,
ecutwfc =18.0
/
&electrons
conv_thr = 1.0d-8
mixing_beta = 0.7
/
ATOMIC_SPECIES
Si 28.086 Si.vbc.UPF
ATOMIC_POSITIONS
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS
10
0.1250000 0.1250000 0.1250000 1.00
0.1250000 0.1250000 0.3750000 3.00
0.1250000 0.1250000 0.6250000 3.00
0.1250000 0.1250000 0.8750000 3.00
0.1250000 0.3750000 0.3750000 3.00
0.1250000 0.3750000 0.6250000 6.00
0.1250000 0.3750000 0.8750000 6.00
0.1250000 0.6250000 0.6250000 3.00
0.3750000 0.3750000 0.3750000 1.00
0.3750000 0.3750000 0.6250000 3.00

27
examples/example06/reference/alas.nscf.in
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@ -1,27 +0,0 @@
&control
calculation='phonon'
restart_mode='from_scratch',
prefix='alas',
pseudo_dir = '/home/giannozz/O-sesame/pseudo//',
outdir='/home/giannozz/tmp//'
/
&system
ibrav= 2, celldm(1) =10.50, nat= 2, ntyp= 2,
ecutwfc =16.0
/
&electrons
conv_thr = 1.0d-8
/
&phonon
xqq(1) = -0.50, xqq(2) = 0.00, xqq(3) = 1.00
/
ATOMIC_SPECIES
Al 26.98 Al.vbc.UPF
As 74.92 As.gon.UPF
ATOMIC_POSITIONS
Al 0.00 0.00 0.00
As 0.25 0.25 0.25
K_POINTS
2
0.25 0.25 0.25 1.0
0.25 0.25 0.75 3.0

10
examples/example06/reference/alas.ph.in
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@ -1,10 +0,0 @@
phonons of AlAs at -0.50,0.00,1.00
&inputph
tr2_ph=1.0d-12,
prefix='alas',
amass(1)=26.98,
amass(2)=74.92,
outdir='/home/giannozz/tmp//',
fildyn='dyn.-0.50,0.00,1.00'
/
-0.50,0.00,1.00

11
examples/example06/reference/alas.phG.in
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@ -1,11 +0,0 @@
phonons of AlAs at Gamma
&inputph
tr2_ph=1.0d-12,
prefix='alas',
epsil=.true.,
amass(1)=26.98,
amass(2)=74.92,
outdir='/home/giannozz/tmp//',
fildyn='alas.dynG',
/
0.0 0.0 0.0

27
examples/example06/reference/alas.scf.in
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@ -1,27 +0,0 @@
&control
calculation='scf'
restart_mode='from_scratch',
tstress = .true.
tprnfor = .true.
prefix='alas',
pseudo_dir = '/home/giannozz/O-sesame/pseudo//',
outdir='/home/giannozz/tmp//'
/
&system
ibrav= 2, celldm(1) =10.50, nat= 2, ntyp= 2,
ecutwfc =16.0
/
&electrons
conv_thr = 1.0d-8
mixing_beta = 0.7
/
ATOMIC_SPECIES
Al 26.98 Al.vbc.UPF
As 74.92 As.gon.UPF
ATOMIC_POSITIONS
Al 0.00 0.00 0.00
As 0.25 0.25 0.25
K_POINTS
2
0.25 0.25 0.25 1.0
0.25 0.25 0.75 3.0

14
examples/example06/reference/matdyn.in
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@ -1,14 +0,0 @@
&input
asr=.true., amass(1)=26.98, amass(2)=74.922,
flfrc='alas444.fc', flfrq='alas.freq'
/
9
0.000 0.0 0.0 0.0
0.125 0.0 0.0 0.0
0.250 0.0 0.0 0.0
0.375 0.0 0.0 0.0
0.500 0.0 0.0 0.0
0.625 0.0 0.0 0.0
0.750 0.0 0.0 0.0
0.875 0.0 0.0 0.0
1.000 0.0 0.0 0.0

12
examples/example06/reference/q2r.in
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@ -1,12 +0,0 @@
&input
nr1=4,nr2=4, nr3=4, zasr=.true., fild='alas444.fc'
/
8
alas.dynG
dyn.-0.25,-.25,0.25
dyn.-0.50,-.50,0.50
dyn.0.00,0.00,0.50
dyn.-0.25,-.25,0.75
dyn.-0.50,-.50,1.00
dyn.-0.50,0.00,1.00
dyn.0.00,0.00,1.00

12
examples/example07/reference/al.elph.in
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@ -1,12 +0,0 @@
Al el-phonon at X
&inputph
tr2_ph=1.0d-14,
prefix='al',
fildvscf='aldv',
amass(1)=26.98,
outdir='/home/giannozz/tmp//',
fildyn='al.dyn',
elph=.true.,
trans=.false.,
/
0.0 0.0 1.0

23
examples/example07/reference/al.nscf.in
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@ -1,23 +0,0 @@
&control
calculation='phonon'
restart_mode='from_scratch',
pseudo_dir = '/home/giannozz/O-sesame/pseudo//',
outdir='/home/giannozz/tmp//',
prefix='al'
/
&system
ibrav= 2, celldm(1) =7.50, nat= 1, ntyp= 1,
ecutwfc =16.0,
occupations='smearing', smearing='methfessel-paxton', degauss=0.022
/
&electrons
/
&phonon
xqq(1)=0.0, xqq(2)=0.0, xqq(3)=1.0
/
ATOMIC_SPECIES
Al 26.98 Al.vbc.UPF
ATOMIC_POSITIONS
Al 0.00 0.00 0.00
K_POINTS {automatic}
8 8 8 0 0 0

22
examples/example07/reference/al.nscf2.in
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@ -1,22 +0,0 @@
&control
calculation='phonon'
pseudo_dir = '/home/giannozz/O-sesame/pseudo//',
outdir='/home/giannozz/tmp//',
prefix='al'
/
&system
ibrav= 2, celldm(1) =7.50, nat= 1, ntyp= 1,
ecutwfc =16.0,
occupations='smearing', smearing='methfessel-paxton', degauss=0.022
/
&electrons
/
&phonon
xqq(1)=0.0, xqq(2)=0.0, xqq(3)=1.0
/
ATOMIC_SPECIES
Al 26.98 Al.vbc.UPF
ATOMIC_POSITIONS
Al 0.00 0.00 0.00
K_POINTS {automatic}
16 16 16 0 0 0

10
examples/example07/reference/al.ph.in
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@ -1,10 +0,0 @@
phonons of Al at X
&inputph
tr2_ph=1.0d-12,
prefix='al',
amass(1)=26.98,
outdir='/home/giannozz/tmp//',
fildyn='al.dyn'
fildvscf='aldv'
/
0.0 0.0 1.0

22
examples/example07/reference/al.scf.in
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@ -1,22 +0,0 @@
&control
calculation='scf'
restart_mode='from_scratch',
prefix='al',
pseudo_dir = '/home/giannozz/O-sesame/pseudo//',
outdir='/home/giannozz/tmp//'
/
&system
ibrav= 2, celldm(1) =7.50, nat= 1, ntyp= 1,
ecutwfc =16.0,
occupations='smearing', smearing='methfessel-paxton', degauss=0.022
/
&electrons
conv_thr = 1.0d-8
mixing_beta= 0.7
/
ATOMIC_SPECIES
Al 26.98 Al.vbc.UPF
ATOMIC_POSITIONS
Al 0.00 0.00 0.00
K_POINTS {automatic}
8 8 8 0 0 0

22
examples/example08/reference/ni.dos.in
View File

@ -1,22 +0,0 @@
&control
calculation='nscf'
prefix='ni',
pseudo_dir = '/home/giannozz/O-sesame/pseudo//',
outdir='/home/giannozz/tmp//'
/
&system
ibrav=2, celldm(1) =6.48, nat=1, ntyp=1,
nspin = 2, starting_magnetization(1)=0.7,
ecutwfc = 24.0, ecutrho = 288.0, nbnd=8,
occupations='tetrahedra'
/
&electrons
conv_thr = 1.0e-8
mixing_beta = 0.7
/
ATOMIC_SPECIES
Ni 58.69 NiUS.RRKJ3.UPF
ATOMIC_POSITIONS
Ni 0.0 0.0 0.0
K_POINTS {automatic}
12 12 12 0 0 0

6
examples/example08/reference/ni.dos2.in
View File

@ -1,6 +0,0 @@
&inputpp
outdir='/home/giannozz/tmp//'
prefix='ni'
fildos='ni.dos'
Emin=5.0, Emax=25.0,DeltaE=0.1
/

6
examples/example08/reference/ni.pdos.in
View File

@ -1,6 +0,0 @@
&inputpp
outdir='/home/giannozz/tmp//'
prefix='ni'
io_choice='both'
Emax=25.0, DeltaE=0.1, smoothing=0.3
/

83
examples/example08/reference/ni.scf.in
View File

@ -1,83 +0,0 @@
&control
calculation='scf'
restart_mode='from_scratch',
prefix='ni',
pseudo_dir = '/home/giannozz/O-sesame/pseudo//',
outdir='/home/giannozz/tmp//'
/
&system
ibrav=2, celldm(1) =6.48, nat=1, ntyp=1,
nspin = 2, starting_magnetization(1)=0.7,
ecutwfc = 24.0, ecutrho = 288.0,
occupations='smearing', smearing='methfessel-paxton', degauss=0.02
/
&electrons
conv_thr = 1.0e-8
mixing_beta = 0.7
/
ATOMIC_SPECIES
Ni 58.69 NiUS.RRKJ3.UPF
ATOMIC_POSITIONS
Ni 0.0 0.0 0.0
K_POINTS
60
0.0625000 0.0625000 0.0625000 1.00
0.0625000 0.0625000 0.1875000 3.00
0.0625000 0.0625000 0.3125000 3.00
0.0625000 0.0625000 0.4375000 3.00
0.0625000 0.0625000 0.5625000 3.00
0.0625000 0.0625000 0.6875000 3.00
0.0625000 0.0625000 0.8125000 3.00
0.0625000 0.0625000 0.9375000 3.00
0.0625000 0.1875000 0.1875000 3.00
0.0625000 0.1875000 0.3125000 6.00
0.0625000 0.1875000 0.4375000 6.00
0.0625000 0.1875000 0.5625000 6.00
0.0625000 0.1875000 0.6875000 6.00
0.0625000 0.1875000 0.8125000 6.00
0.0625000 0.1875000 0.9375000 6.00
0.0625000 0.3125000 0.3125000 3.00
0.0625000 0.3125000 0.4375000 6.00
0.0625000 0.3125000 0.5625000 6.00
0.0625000 0.3125000 0.6875000 6.00
0.0625000 0.3125000 0.8125000 6.00
0.0625000 0.3125000 0.9375000 6.00
0.0625000 0.4375000 0.4375000 3.00
0.0625000 0.4375000 0.5625000 6.00
0.0625000 0.4375000 0.6875000 6.00
0.0625000 0.4375000 0.8125000 6.00
0.0625000 0.4375000 0.9375000 6.00
0.0625000 0.5625000 0.5625000 3.00
0.0625000 0.5625000 0.6875000 6.00
0.0625000 0.5625000 0.8125000 6.00
0.0625000 0.6875000 0.6875000 3.00
0.0625000 0.6875000 0.8125000 6.00
0.0625000 0.8125000 0.8125000 3.00
0.1875000 0.1875000 0.1875000 1.00
0.1875000 0.1875000 0.3125000 3.00
0.1875000 0.1875000 0.4375000 3.00
0.1875000 0.1875000 0.5625000 3.00
0.1875000 0.1875000 0.6875000 3.00
0.1875000 0.1875000 0.8125000 3.00
0.1875000 0.3125000 0.3125000 3.00
0.1875000 0.3125000 0.4375000 6.00
0.1875000 0.3125000 0.5625000 6.00
0.1875000 0.3125000 0.6875000 6.00
0.1875000 0.3125000 0.8125000 6.00
0.1875000 0.4375000 0.4375000 3.00
0.1875000 0.4375000 0.5625000 6.00
0.1875000 0.4375000 0.6875000 6.00
0.1875000 0.4375000 0.8125000 6.00
0.1875000 0.5625000 0.5625000 3.00
0.1875000 0.5625000 0.6875000 6.00
0.1875000 0.6875000 0.6875000 3.00
0.3125000 0.3125000 0.3125000 1.00
0.3125000 0.3125000 0.4375000 3.00
0.3125000 0.3125000 0.5625000 3.00
0.3125000 0.3125000 0.6875000 3.00
0.3125000 0.4375000 0.4375000 3.00
0.3125000 0.4375000 0.5625000 6.00
0.3125000 0.4375000 0.6875000 6.00
0.3125000 0.5625000 0.5625000 3.00
0.4375000 0.4375000 0.4375000 1.00
0.4375000 0.4375000 0.5625000 3.00

12
examples/example09/reference/sih4.nm.in
View File

@ -1,12 +0,0 @@
normal modes for sih4
&inputph
tr2_ph=1.0d-14,
prefix='sih4',
amass(1)=28.086,
amass(2)=1.008,
outdir='/home/giannozz/tmp/',
epsil=.true.,
trans=.true., asr=.true.
raman=.false.
/
0.0 0.0 0.0

27
examples/example09/reference/sih4.scf.in
View File

@ -1,27 +0,0 @@
&control
calculation='scf'
pseudo_dir = '/home/giannozz/O-sesame/pseudo/',
outdir='/home/giannozz/tmp/'
title='Test Silane SiH4 gamma only'
prefix='sih4'
tprnfor=.true., tstress=.true.
/
&system
ibrav=2, celldm(1) =12.0, nat=5, ntyp= 2,
ecutwfc =16.0
/
&electrons
mixing_mode='plain'
mixing_beta = 0.7,
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
Si 28.086 Si.vbc.UPF
H 1.008 H.vbc.UPF
ATOMIC_POSITIONS (alat)
Si 0.000000000 0.000000000 0.000000000
H 0.128530744 0.128530744 0.128530744
H -0.128530744 -0.128530744 0.128530744
H -0.128530744 0.128530744 -0.128530744
H 0.128530744 -0.128530744 -0.128530744
K_POINTS (gamma)

34
examples/example10/reference/BP.in
View File

@ -1,34 +0,0 @@
&control
calculation = 'nscf'
pseudo_dir = '/home/giannozz/O-sesame/pseudo//'
outdir = '/home/giannozz/tmp//'
lberry = .true.
gdir = 3
nppstr = 7
/
&system
ibrav = 1
celldm(1) = 7.3699
nat = 5
ntyp = 3
nbnd = 22
ecutwfc = 30.0
occupations = 'fixed'
degauss = 0.00
/
&electrons
conv_thr = 1e-5
mixing_beta = 0.3
/
ATOMIC_SPECIES
Pb 207.2 Pb.vdb.UPF
Ti 47.867 Ti.vdb.UPF
O 15.9994 O.vdb.UPF
ATOMIC_POSITIONS
Pb 0.000 0.000 0.010
Ti 0.500 0.500 0.500
O 0.000 0.500 0.500
O 0.500 0.500 0.000
O 0.500 0.000 0.500
K_POINTS {automatic}
4 4 7 1 1 1

32
examples/example10/reference/chg.in
View File

@ -1,32 +0,0 @@
&control
calculation = 'scf'
restart_mode = 'from_scratch'
pseudo_dir = '/home/giannozz/O-sesame/pseudo//'
outdir = '/home/giannozz/tmp//'
/
&system
ibrav=1
celldm(1)=7.3699,
nat=5
ntyp=3
nbnd=25
ecutwfc=30.0
occupations = 'fixed'
degauss=0.00
/
&electrons
conv_thr = 1e-12,
mixing_beta=0.3,
/
ATOMIC_SPECIES
Pb 207.2 Pb.vdb.UPF
Ti 47.867 Ti.vdb.UPF
O 15.9994 O.vdb.UPF
ATOMIC_POSITIONS
Pb 0.000 0.000 0.010
Ti 0.500 0.500 0.500
O 0.000 0.500 0.500
O 0.500 0.500 0.000
O 0.500 0.000 0.500
K_POINTS {automatic}
4 4 4 1 1 1

34
examples/example11/reference/O.in
View File

@ -1,34 +0,0 @@
&control
calculation='scf',
restart_mode='from_scratch',
pseudo_dir='/home/giannozz/O-sesame/pseudo//'
outdir='/home/giannozz/tmp//'
/
&system
ibrav=1,
celldm(1)=14.0,
nat=1,
ntyp=1,
nbnd=6,
nosym=.true.,
ecutwfc=27.0,
ecutrho=216.0,
occupations='from_input',
nspin=2,
starting_magnetization(1)=0.5d0,
/
&electrons
mixing_beta=0.25,
conv_thr=1.0E-8,
/
ATOMIC_SPECIES
O 15.99994 O.pbe-rrkjus.UPF
ATOMIC_POSITIONS
O 0.000000000 0.000000000 0.000000000
K_POINTS (gamma)
OCCUPATIONS
1.0 1.0 1.0 1.0 0.0 0.0
1.0 0.33333333333 0.33333333333 0.33333333333 0.0 0.0
echo -e ' as above, Gamma-only; \c'
/home/giannozz/O-sesame//bin/pw.x < O.in > O_gamma.out
echo -e ' done'

28
examples/example11/reference/al.in
View File

@ -1,28 +0,0 @@
&control
calculation='scf',
restart_mode='from_scratch',
pseudo_dir='/home/giannozz/O-sesame/pseudo//'
outdir='/home/giannozz/tmp//'
/
&system
ibrav=1,
celldm(1)=20.0,
nat=1,
ntyp=1,
nbnd=6,
nosym=.true.,
ecutwfc=15.0,
occupations='from_input',
/
&electrons
mixing_beta=0.35,
conv_thr=1.0E-8,
/
ATOMIC_SPECIES
Al 26.98154 Al.vbc.UPF
ATOMIC_POSITIONS
Al 0.0000000000 0.0000000000 0.000
K_POINTS AUTOMATIC
1 1 1 0 0 0
OCCUPATIONS
2.0 0.3333333333333 0.333333333333 0.3333333333333 0.0 0.0

16
examples/example12/reference/AlwireH.cond.in
View File

@ -1,16 +0,0 @@
&inputcond
outdir='/home/dalcorso/tmp//',
prefix='alh',
tran_file='trans.alwireh',
ikind=1,
bdl1=0.0d0,
bdl2=0.375d0,
energy0=3.d0,
denergy=-3.0d0,
llapack=.true.
ewind=1.d0,
epsproj=1.d-3,
/
1
0.0 0.0 1.0
3

36
examples/example12/reference/AlwireH.scf.in
View File

@ -1,36 +0,0 @@
&control
calculation='scf',
restart_mode='from_scratch',
pseudo_dir = '/home/dalcorso/O-sesame/pseudo//',
outdir='/home/dalcorso/tmp//',
prefix='alh'
/
&system
ibrav = 6,
celldm(1) =12.0,
celldm(3) =2.25,
nat= 7,
ntyp= 2,
ecutwfc = 25.0,
ecutrho = 150.0
occupations='smearing',
smearing='methfessel-paxton',
degauss=0.01
/
&electrons
conv_thr = 1.0e-8
mixing_beta = 0.7
/
ATOMIC_SPECIES
Al 26.98 Al.vbc.UPF
H 1.0 H.vbc.UPF
ATOMIC_POSITIONS
Al 0.00000000 0.00000000 0.00000000
Al 0.00000000 0.00000000 0.37500000
Al 0.00000000 0.00000000 0.75000000
Al -0.02779870 0.00000000 1.13037515
H 0.19269012 0.00000000 1.31250000
Al -0.02779870 0.00000000 1.49462485
Al 0.00000000 0.00000000 1.87500000
K_POINTS (automatic)
1 1 3 0 0 0

17
examples/example12/reference/al.cond.in
View File

@ -1,17 +0,0 @@
&inputcond
outdir='/home/dalcorso/tmp//'
prefix='al'
band_file ='bands.al'
ikind=0
bdl1=0.0d0
bdl2=1.414d0
energy0=7.d0
denergy=-0.4d0
ewind=1.d0
llapack=.true.
epsproj=1.d-3
cutplot = 3.d0
/
1
0.0 0.0 1.0
50

29
examples/example12/reference/al.scf.in
View File

@ -1,29 +0,0 @@
&control
calculation='scf'
restart_mode='from_scratch',
pseudo_dir = '/home/dalcorso/O-sesame/pseudo//',
outdir='/home/dalcorso/tmp//'
prefix='al'
/
&system
ibrav = 6,
celldm(1) =5.3,
celldm(3) =1.414,
nat= 2,
ntyp= 1,
ecutwfc = 15.0,
occupations='smearing',
smearing='methfessel-paxton',
degauss=0.01
/
&electrons
conv_thr = 1.0e-8
mixing_beta = 0.7
/
ATOMIC_SPECIES
Al 26.98 Al.vbc.UPF
ATOMIC_POSITIONS
Al 0. 0. 0.0
Al 0.5 0.5 0.707
K_POINTS (automatic)
4 4 4 1 1 1

17
examples/example12/reference/alwire.cond.in
View File

@ -1,17 +0,0 @@
&inputcond
outdir='/home/dalcorso/tmp//'
prefix='al'
band_file='bands.alwire'
ikind=0
bdl1=0.0d0
bdl2=0.375d0
energy0=7.0d0
denergy=-0.4d0
ewind=1.d0
llapack=.true.,
epsproj=1.d-3
cutplot = 1.d0
/
1
0. 0. 1.0
35

30
examples/example12/reference/alwire.scf.in
View File

@ -1,30 +0,0 @@
&control
calculation='scf'
restart_mode='from_scratch',
pseudo_dir = '/home/dalcorso/O-sesame/pseudo//',
outdir='/home/dalcorso/tmp//'
prefix='al'
/
&system
ibrav = 6,
celldm(1) =12.0,
celldm(3) =0.375,
nat= 1,
ntyp= 1,
nspin = 1,
starting_magnetization(1)=0.7,
ecutwfc = 15.0,
occupations='smearing',
smearing='methfessel-paxton',
degauss=0.01
/
&electrons
conv_thr = 1.0e-8
mixing_beta = 0.7
/
ATOMIC_SPECIES
Al 26.98 Al.vbc.UPF
ATOMIC_POSITIONS
Al 0.0 0.0 0.000
K_POINTS (automatic)
1 1 15 0 0 0

18
examples/example12/reference/ni.cond.in
View File

@ -1,18 +0,0 @@
&inputcond
outdir='/home/dalcorso/tmp//'
prefix='ni'
band_file = 'bands.ni_down'
ikind=0
iofspin = 2
bdl1=0.0d0
bdl2=1.414d0
energy0=1.d0
denergy=-1.0d0
ewind=2.d0
llapack=.true.
epsproj=1.d-3
cutplot=2.d0
/
1
0.0 0.0 1.0
3

32
examples/example12/reference/ni.scf.in
View File

@ -1,32 +0,0 @@
&control
calculation='scf'
restart_mode='from_scratch',
pseudo_dir = '/home/dalcorso/O-sesame/pseudo//',
outdir='/home/dalcorso/tmp//'
prefix='ni'
/
&system
ibrav = 6,
celldm(1) =4.57,
celldm(3) =1.414,
nat= 2,
ntyp= 1,
nspin = 2,
starting_magnetization(1)=0.7,
ecutwfc = 25.0,
ecutrho = 250.0
occupations='smearing',
smearing='methfessel-paxton',
degauss=0.01
/
&electrons
conv_thr = 1.0e-8
mixing_beta = 0.7
/
ATOMIC_SPECIES
Ni 58.69 NiUS.RRKJ3.UPF
ATOMIC_POSITIONS
Ni 0. 0. 0.
Ni 0.5 0.5 0.707
K_POINTS (automatic)
4 4 3 1 1 1

50
examples/example13/reference/cu.band.in
View File

@ -1,50 +0,0 @@
&control
calculation='nscf'
pseudo_dir = '/home/giannozz/O-sesame/pseudo//',
outdir='/home/giannozz/tmp//',
prefix='cu'
/
&system
ibrav = 2, celldm(1) =6.73, nat= 1, ntyp= 1,
ecutwfc = 25.0, ecutrho = 300.0, nbnd = 8
noncolin = .true.
starting_magnetization(1) = 0.5
angle1(1) = 90.0
angle2(1) = 0.0
/
&electrons
/
ATOMIC_SPECIES
Cu 63.55 Cu.pz-d-rrkjus.UPF
ATOMIC_POSITIONS
Cu 0.0 0.0 0.0
K_POINTS
28
0.0 0.0 0.0 1.0
0.0 0.0 0.1 1.0
0.0 0.0 0.2 1.0
0.0 0.0 0.3 1.0
0.0 0.0 0.4 1.0
0.0 0.0 0.5 1.0
0.0 0.0 0.6 1.0
0.0 0.0 0.7 1.0
0.0 0.0 0.8 1.0
0.0 0.0 0.9 1.0
0.0 0.0 1.0 1.0
0.0 0.0 0.0 1.0
0.0 0.1 0.1 1.0
0.0 0.2 0.2 1.0
0.0 0.3 0.3 1.0
0.0 0.4 0.4 1.0
0.0 0.5 0.5 1.0
0.0 0.6 0.6 1.0
0.0 0.7 0.7 1.0
0.0 0.8 0.8 1.0
0.0 0.9 0.9 1.0
0.0 1.0 1.0 1.0
0.0 0.0 0.0 1.0
0.1 0.1 0.1 1.0
0.2 0.2 0.2 1.0
0.3 0.3 0.3 1.0
0.4 0.4 0.4 1.0
0.5 0.5 0.5 1.0

27
examples/example13/reference/cu.cg.in
View File

@ -1,27 +0,0 @@
&control
calculation='scf'
restart_mode='from_scratch',
pseudo_dir = '/home/giannozz/O-sesame/pseudo//',
outdir='/home/giannozz/tmp//'
prefix='cu'
/
&system
ibrav = 2, celldm(1) =6.73, nat= 1, ntyp= 1,
ecutwfc = 25.0, ecutrho = 300.0
occupations='smearing', smearing='methfessel-paxton', degauss=0.02
noncolin = .true.
starting_magnetization(1) = 0.5
angle1(1) = 90.0
angle2(1) = 0.0
/
&electrons
conv_thr = 1.0e-8
mixing_beta = 0.7
diagonalization = 'cg'
/
ATOMIC_SPECIES
Cu 63.55 Cu.pz-d-rrkjus.UPF
ATOMIC_POSITIONS
Cu 0.0 0.0 0.0
K_POINTS (automatic)
8 8 8 0 0 0

27
examples/example13/reference/cu.diis.in
View File

@ -1,27 +0,0 @@
&control
calculation='scf'
restart_mode='from_scratch',
pseudo_dir = '/home/giannozz/O-sesame/pseudo//',
outdir='/home/giannozz/tmp//'
prefix='cu'
/
&system
ibrav = 2, celldm(1) =6.73, nat= 1, ntyp= 1,
ecutwfc = 25.0, ecutrho = 300.0
occupations='smearing', smearing='methfessel-paxton', degauss=0.02
noncolin = .true.
starting_magnetization(1) = 0.5
angle1(1) = 90.0
angle2(1) = 0.0
/
&electrons
conv_thr = 1.0e-8
mixing_beta = 0.7
diagonalization = 'diis'
/
ATOMIC_SPECIES
Cu 63.55 Cu.pz-d-rrkjus.UPF
ATOMIC_POSITIONS
Cu 0.0 0.0 0.0
K_POINTS (automatic)
8 8 8 0 0 0

26
examples/example13/reference/cu.scf.in
View File

@ -1,26 +0,0 @@
&control
calculation='scf'
restart_mode='from_scratch',
pseudo_dir = '/home/giannozz/O-sesame/pseudo//',
outdir='/home/giannozz/tmp//'
prefix='cu'
/
&system
ibrav = 2, celldm(1) =6.73, nat= 1, ntyp= 1,
ecutwfc = 25.0, ecutrho = 300.0
occupations='smearing', smearing='methfessel-paxton', degauss=0.02
noncolin = .true.
starting_magnetization(1) = 0.5
angle1(1) = 90.0
angle2(1) = 0.0
/
&electrons
conv_thr = 1.0e-8
mixing_beta = 0.7
/
ATOMIC_SPECIES
Cu 63.55 Cu.pz-d-rrkjus.UPF
ATOMIC_POSITIONS
Cu 0.0 0.0 0.0
K_POINTS (automatic)
8 8 8 0 0 0

42
examples/example13/reference/fe.angl.in
View File

@ -1,42 +0,0 @@
&control
calculation='scf'
restart_mode='from_scratch',
pseudo_dir = '/home/giannozz/O-sesame/pseudo//',
outdir='/home/giannozz/tmp//',
prefix='fe'
/
&system
ibrav = 3, celldm(1) =5.217, nat= 1, ntyp= 1,
ecutwfc = 25.0,ecutrho = 200.0,
report=1,
occupations='smearing', smearing='gaussian', degauss=0.05
noncolin = .true.
starting_magnetization(1) = 0.5
angle1(1) = 90.0
angle2(1) = 0.0
mcons(1,1) = 0.0
i_cons = 2
lambda = 1
/
&electrons
conv_thr = 1.0e-16
mixing_beta = 0.2
mixing_mode = 'potential'
/
ATOMIC_SPECIES
Fe 55.847 Fe.pz-nd-rrkjus.UPF
ATOMIC_POSITIONS
Fe 0.0 0.0 0.0
K_POINTS
11
0.0625000 0.0625000 0.0625000 1.00
0.0625000 0.0625000 0.1875000 3.00
0.0625000 0.0625000 0.3125000 3.00
0.0625000 0.0625000 0.4375000 3.00
0.0625000 0.0625000 0.5625000 3.00
0.0625000 0.0625000 0.6875000 3.00
0.0625000 0.0625000 0.8125000 3.00
0.0625000 0.0625000 0.9375000 3.00
0.0625000 0.1875000 0.1875000 3.00
0.0625000 0.1875000 0.3125000 6.00
0.0625000 0.1875000 0.4375000 6.00

57
examples/example13/reference/fe.band.in
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@ -1,57 +0,0 @@
Fe
Iron
&control
calculation='nscf'
pseudo_dir = '/home/giannozz/O-sesame/pseudo//',
outdir='/home/giannozz/tmp//',
prefix='fe'
/
&system
ibrav = 3, celldm(1) =5.217, nat= 1, ntyp= 1,
ecutwfc = 25.0,ecutrho = 200.0,
report=1, nbnd = 16
occupations='smearing', smearing='gaussian', degauss=0.05
noncolin = .true.
starting_magnetization(1) = 0.5
angle1(1) = 90.0
angle2(1) = 0.0
/
&electrons
conv_thr = 1.0e-12
mixing_beta = 0.2
mixing_mode = 'potential'
/
ATOMIC_SPECIES
Fe 55.847 Fe.pz-nd-rrkjus.UPF
ATOMIC_POSITIONS
Fe 0.0 0.0 0.0
K_POINTS
28
0.0 0.0 0.0 1.0
0.0 0.0 0.1 1.0
0.0 0.0 0.2 1.0
0.0 0.0 0.3 1.0
0.0 0.0 0.4 1.0
0.0 0.0 0.5 1.0
0.0 0.0 0.6 1.0
0.0 0.0 0.7 1.0
0.0 0.0 0.8 1.0
0.0 0.0 0.9 1.0
0.0 0.0 1.0 1.0
0.0 0.0 0.0 1.0
0.0 0.1 0.1 1.0
0.0 0.2 0.2 1.0
0.0 0.3 0.3 1.0
0.0 0.4 0.4 1.0
0.0 0.5 0.5 1.0
0.0 0.6 0.6 1.0
0.0 0.7 0.7 1.0
0.0 0.8 0.8 1.0
0.0 0.9 0.9 1.0
0.0 1.0 1.0 1.0
0.0 0.0 0.0 1.0
0.1 0.1 0.1 1.0
0.2 0.2 0.2 1.0
0.3 0.3 0.3 1.0
0.4 0.4 0.4 1.0
0.5 0.5 0.5 1.0

44
examples/example13/reference/fe.pen.in
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@ -1,44 +0,0 @@
&control
calculation='scf'
restart_mode='from_scratch',
pseudo_dir = '/home/giannozz/O-sesame/pseudo//',
outdir='/home/giannozz/tmp//',
prefix='fe'
/
&system
ibrav = 3, celldm(1) =5.217, nat= 1, ntyp= 1,
ecutwfc = 25.0,ecutrho = 200.0,
report=1,
occupations='smearing', smearing='gaussian', degauss=0.05
noncolin = .true.
starting_magnetization(1) = 0.5
angle1(1) = 90.0
angle2(1) = 0.0
mcons(1,1) = 0.0
mcons(2,1) = 0.5
mcons(3,1) = 0.0
i_cons = 1
lambda = 1
/
&electrons
conv_thr = 1.0e-14
mixing_beta = 0.2
mixing_mode = 'potential'
/
ATOMIC_SPECIES
Fe 55.847 Fe.pz-nd-rrkjus.UPF
ATOMIC_POSITIONS
Fe 0.0 0.0 0.0
K_POINTS
11
0.0625000 0.0625000 0.0625000 1.00
0.0625000 0.0625000 0.1875000 3.00
0.0625000 0.0625000 0.3125000 3.00
0.0625000 0.0625000 0.4375000 3.00
0.0625000 0.0625000 0.5625000 3.00
0.0625000 0.0625000 0.6875000 3.00
0.0625000 0.0625000 0.8125000 3.00
0.0625000 0.0625000 0.9375000 3.00
0.0625000 0.1875000 0.1875000 3.00
0.0625000 0.1875000 0.3125000 6.00
0.0625000 0.1875000 0.4375000 6.00

44
examples/example13/reference/fe.scf.in
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@ -1,44 +0,0 @@
Fe
Iron
&control
calculation='scf'
restart_mode='from_scratch',
pseudo_dir = '/home/giannozz/O-sesame/pseudo//',
outdir='/home/giannozz/tmp//',
prefix='fe'
/
&system
ibrav = 3, celldm(1) =5.217, nat= 1, ntyp= 1,
ecutwfc = 25.0,ecutrho = 200.0,
report=1,
occupations='smearing', smearing='gaussian', degauss=0.05
noncolin = .true.
starting_magnetization(1) = 0.5
angle1(1) = 90.0
angle2(1) = 0.0
mcons(1,1) = 0.0
mcons(2,1) = 0.5
mcons(3,1) = 0.0
/
&electrons
conv_thr = 1.0e-12
mixing_beta = 0.2
mixing_mode = 'potential'
/
ATOMIC_SPECIES
Fe 55.847 Fe.pz-nd-rrkjus.UPF
ATOMIC_POSITIONS
Fe 0.0 0.0 0.0
K_POINTS
11
0.0625000 0.0625000 0.0625000 1.00
0.0625000 0.0625000 0.1875000 3.00
0.0625000 0.0625000 0.3125000 3.00
0.0625000 0.0625000 0.4375000 3.00
0.0625000 0.0625000 0.5625000 3.00
0.0625000 0.0625000 0.6875000 3.00
0.0625000 0.0625000 0.8125000 3.00
0.0625000 0.0625000 0.9375000 3.00
0.0625000 0.1875000 0.1875000 3.00
0.0625000 0.1875000 0.3125000 6.00
0.0625000 0.1875000 0.4375000 6.00

52
examples/example13/reference/ni.band.in
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@ -1,52 +0,0 @@
&control
calculation='nscf'
pseudo_dir = '/home/giannozz/O-sesame/pseudo//',
outdir='/home/giannozz/tmp//'
prefix='ni'
/
&system
ibrav=2, celldm(1) =6.48, nat=1, ntyp=1,
starting_magnetization(1)=0.7,
ecutwfc = 24.0, ecutrho = 288.0, nbnd = 8
noncolin = .true.
starting_magnetization(1) = 0.5
angle1(1) = 90.0
angle2(1) = 0.0
/
&electrons
/
ATOMIC_SPECIES
Ni 58.69 Ni.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS
Ni 0.0 0.0 0.0
K_POINTS
28
0.0 0.0 0.0 1.0
0.0 0.0 0.1 1.0
0.0 0.0 0.2 1.0
0.0 0.0 0.3 1.0
0.0 0.0 0.4 1.0
0.0 0.0 0.5 1.0
0.0 0.0 0.6 1.0
0.0 0.0 0.7 1.0
0.0 0.0 0.8 1.0
0.0 0.0 0.9 1.0
0.0 0.0 1.0 1.0
0.0 0.0 0.0 1.0
0.0 0.1 0.1 1.0
0.0 0.2 0.2 1.0
0.0 0.3 0.3 1.0
0.0 0.4 0.4 1.0
0.0 0.5 0.5 1.0
0.0 0.6 0.6 1.0
0.0 0.7 0.7 1.0
0.0 0.8 0.8 1.0
0.0 0.9 0.9 1.0
0.0 1.0 1.0 1.0
0.0 0.0 0.0 1.0
0.1 0.1 0.1 1.0
0.2 0.2 0.2 1.0
0.3 0.3 0.3 1.0
0.4 0.4 0.4 1.0
0.5 0.5 0.5 1.0

87
examples/example13/reference/ni.scf.in
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@ -1,87 +0,0 @@
&control
calculation='scf'
restart_mode='from_scratch',
pseudo_dir = '/home/giannozz/O-sesame/pseudo//',
outdir='/home/giannozz/tmp//'
prefix='ni'
/
&system
ibrav=2, celldm(1) =6.48, nat=1, ntyp=1,
starting_magnetization(1)=0.7,
ecutwfc = 24.0, ecutrho = 288.0,
occupations='smearing', smearing='methfessel-paxton', degauss=0.02
noncolin = .true.
starting_magnetization(1) = 0.1
angle1(1) = 90.0
angle2(1) = 0.0
/
&electrons
conv_thr = 1.0e-8
mixing_beta = 0.7
/
ATOMIC_SPECIES
Ni 58.69 Ni.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS
Ni 0.0 0.0 0.0
K_POINTS
60
0.0625000 0.0625000 0.0625000 1.00
0.0625000 0.0625000 0.1875000 3.00
0.0625000 0.0625000 0.3125000 3.00
0.0625000 0.0625000 0.4375000 3.00
0.0625000 0.0625000 0.5625000 3.00
0.0625000 0.0625000 0.6875000 3.00
0.0625000 0.0625000 0.8125000 3.00
0.0625000 0.0625000 0.9375000 3.00
0.0625000 0.1875000 0.1875000 3.00
0.0625000 0.1875000 0.3125000 6.00
0.0625000 0.1875000 0.4375000 6.00
0.0625000 0.1875000 0.5625000 6.00
0.0625000 0.1875000 0.6875000 6.00
0.0625000 0.1875000 0.8125000 6.00
0.0625000 0.1875000 0.9375000 6.00
0.0625000 0.3125000 0.3125000 3.00
0.0625000 0.3125000 0.4375000 6.00
0.0625000 0.3125000 0.5625000 6.00
0.0625000 0.3125000 0.6875000 6.00
0.0625000 0.3125000 0.8125000 6.00
0.0625000 0.3125000 0.9375000 6.00
0.0625000 0.4375000 0.4375000 3.00
0.0625000 0.4375000 0.5625000 6.00
0.0625000 0.4375000 0.6875000 6.00
0.0625000 0.4375000 0.8125000 6.00
0.0625000 0.4375000 0.9375000 6.00
0.0625000 0.5625000 0.5625000 3.00
0.0625000 0.5625000 0.6875000 6.00
0.0625000 0.5625000 0.8125000 6.00
0.0625000 0.6875000 0.6875000 3.00
0.0625000 0.6875000 0.8125000 6.00
0.0625000 0.8125000 0.8125000 3.00
0.1875000 0.1875000 0.1875000 1.00
0.1875000 0.1875000 0.3125000 3.00
0.1875000 0.1875000 0.4375000 3.00
0.1875000 0.1875000 0.5625000 3.00
0.1875000 0.1875000 0.6875000 3.00
0.1875000 0.1875000 0.8125000 3.00
0.1875000 0.3125000 0.3125000 3.00
0.1875000 0.3125000 0.4375000 6.00
0.1875000 0.3125000 0.5625000 6.00
0.1875000 0.3125000 0.6875000 6.00
0.1875000 0.3125000 0.8125000 6.00
0.1875000 0.4375000 0.4375000 3.00
0.1875000 0.4375000 0.5625000 6.00
0.1875000 0.4375000 0.6875000 6.00
0.1875000 0.4375000 0.8125000 6.00
0.1875000 0.5625000 0.5625000 3.00
0.1875000 0.5625000 0.6875000 6.00
0.1875000 0.6875000 0.6875000 3.00
0.3125000 0.3125000 0.3125000 1.00
0.3125000 0.3125000 0.4375000 3.00
0.3125000 0.3125000 0.5625000 3.00
0.3125000 0.3125000 0.6875000 3.00
0.3125000 0.4375000 0.4375000 3.00
0.3125000 0.4375000 0.5625000 6.00
0.3125000 0.4375000 0.6875000 6.00
0.3125000 0.5625000 0.5625000 3.00
0.4375000 0.4375000 0.4375000 1.00
0.4375000 0.4375000 0.5625000 3.00

30
examples/example15/reference/alas.nscf.in
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@ -1,30 +0,0 @@
&control
calculation='raman',
restart_mode='from_scratch',
tstress = .true.
tprnfor = .true.
prefix='alas',
pseudo_dir = '/u/deinzer/Pseudopotentials//',
outdir='/home/deinzer/tmp_ram2//'
/
&system
nosym = .false.,
ibrav= 2, celldm(1) =10.575, nat= 2, ntyp= 2,
ecutwfc = 10.0
/
&electrons
conv_thr = 1.0d-8
mixing_beta = 0.7
/
&raman
b_length = 0.001,
lcart = .true.,
/
ATOMIC_SPECIES
Al 26.98 Al.vbc.UPF
As 74.92 As.gon.UPF
ATOMIC_POSITIONS
Al 0.00 0.00 0.00
As 0.25 0.25 0.25
K_POINTS {automatic}
4 4 4 1 1 1

14
examples/example15/reference/alas.phA.in
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@ -1,14 +0,0 @@
phonons of AlAs at Gamma
&inputph
tr2_ph=1.0d-12,
prefix='alas',
epsil=.false.,
trans=.true.,
zue=.true.,
amass(1)=69.72,
amass(2)=26.98,
outdir='/home/deinzer/tmp_ram2//',
fildyn='alas.dynG',
fildrho='alas.drhou',
/
0.0 0.0 0.0

14
examples/example15/reference/alas.phE.in
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@ -1,14 +0,0 @@
phonons of AlAs at Gamma
&inputph
tr2_ph=1.0d-12,
prefix='alas',
epsil=.true.,
trans=.false.,
zue=.false.,
amass(1)=69.72,
amass(2)=26.98,
outdir='/home/deinzer/tmp_ram2//',
fildyn='alas.dynG',
fildrho='alas.drhoe',
/
0.0 0.0 0.0

26
examples/example15/reference/alas.ram.in
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@ -1,26 +0,0 @@
phonons of AlAs at Gamma
&inputph
tr2_ph=1.0d-12,
prefix='alas',
epsil=.true.,
trans=.false.,
zue=.false.,
amass(1)=69.72,
amass(2)=26.98,
outdir='/home/deinzer/tmp_ram2//',
fildyn='alas.dynG',
fildrho='alas.drhoe',
/
0.0 0.0 0.0
&inputram
b_length = 0.001,
lcart = .true.,
lsus = .true.,
lram = .true.,
lboth = .true.,
latomic = .true.,
lelfield = .true.,
fildrhou='alas.drhou',
filsus = 'alas.sus',
filram = 'alas.ram'
/

26
examples/example15/reference/alas.scf.in
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@ -1,26 +0,0 @@
&control
calculation='scf'
restart_mode='from_scratch',
tstress = .true.
tprnfor = .true.
prefix='alas',
pseudo_dir = '/u/deinzer/Pseudopotentials//',
outdir='/home/deinzer/tmp_ram2//'
/
&system
nosym = .false.,
ibrav= 2, celldm(1) =10.575, nat= 2, ntyp= 2,
ecutwfc = 10.0
/
&electrons
conv_thr = 1.0d-8
mixing_beta = 0.7
/
ATOMIC_SPECIES
Al 26.98 Al.vbc.UPF
As 74.92 As.gon.UPF
ATOMIC_POSITIONS
Al 0.00 0.00 0.00
As 0.25 0.25 0.25
K_POINTS {automatic}
4 4 4 1 1 1

47
examples/example18/reference/new1.in
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@ -1,47 +0,0 @@
&control
calculation='cp',
restart_mode='from_scratch',
nstep=20, iprint=20, isave=20,
dt=5.0,
ndr=90, ndw=91,
pseudo_dir='/home/ballabio/O-sesame/pseudo/',
outdir='/home/ballabio/tmp/intel/',
/
&system
ibrav=8, celldm(1)=9.28990, celldm(2)=1.73206, celldm(3)=1.09955,
nat=18, ntyp=2, nbnd=48, nelec=96, nspin=1,
ecutwfc=20.0, ecutrho=150.0,
nr1b=16, nr2b=16, nr3b=16,
qcutz=150., q2sigma=2.0, ecfixed=16.0,
/
&electrons
electron_dynamics='damp', electron_damping=0.2,
startingwfc='random', ampre=0.01,
emass=700., emass_cutoff=3.,
/
&ions
ion_dynamics='none',
ion_radius(1)=1.0, ion_radius(2)=1.0,
/
ATOMIC_SPECIES
O 16.00 O.LDA.US.RRKJ3.UPF -2
Si 28.00 Si.vbc.UPF 4
ATOMIC_POSITIONS
O 3.18829368 14.83237039 1.22882961
O 7.83231469 6.78704039 1.22882961
O 2.07443467 5.99537992 4.73758250
O 6.72031366 14.04231898 4.73758250
O 3.96307134 11.26989826 7.87860582
O 8.60802134 3.22295920 7.87860582
O 3.96307134 4.81915267 9.14625133
O 8.60802134 12.86448267 9.14625133
O 3.18736469 1.25668055 5.58029607
O 7.83324368 9.30201055 5.58029607
O 2.07536366 10.09206195 2.07358613
O 6.71938467 2.04673195 2.07358613
Si 0.28891589 8.04533000 3.40456284
Si 4.93386589 0.00000000 3.40456284
Si 2.13389003 12.27717358 -0.04188031
Si 6.77884003 4.23184358 -0.04188031
Si 2.13389003 3.81348642 6.85202747
Si 6.77884003 11.85881642 6.85202747

46
examples/example18/reference/new2.in
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@ -1,46 +0,0 @@
&control
calculation='cp',
restart_mode='reset_counters',
nstep=50, iprint=50, isave=50,
dt=15.0,
ndr=91, ndw=92,
pseudo_dir='/home/ballabio/O-sesame/pseudo/',
outdir='/home/ballabio/tmp/intel/',
/
&system
ibrav=8, celldm(1)=9.28990, celldm(2)=1.73206, celldm(3)=1.09955,
nat=18, ntyp=2, nbnd=48, nelec=96, nspin=1,
ecutwfc=20.0, ecutrho=150.0,
nr1b=16, nr2b=16, nr3b=16,
qcutz=150., q2sigma=2.0, ecfixed=16.0,
/
&electrons
electron_dynamics='damp', electron_damping=0.2,
emass=700., emass_cutoff=3.,
/
&ions
ion_dynamics='none',
ion_radius(1)=1.0, ion_radius(2)=1.0,
/
ATOMIC_SPECIES
O 16.00 O.LDA.US.RRKJ3.UPF -2
Si 28.00 Si.vbc.UPF 4
ATOMIC_POSITIONS
O 3.18829368 14.83237039 1.22882961
O 7.83231469 6.78704039 1.22882961
O 2.07443467 5.99537992 4.73758250
O 6.72031366 14.04231898 4.73758250
O 3.96307134 11.26989826 7.87860582
O 8.60802134 3.22295920 7.87860582
O 3.96307134 4.81915267 9.14625133
O 8.60802134 12.86448267 9.14625133
O 3.18736469 1.25668055 5.58029607
O 7.83324368 9.30201055 5.58029607
O 2.07536366 10.09206195 2.07358613
O 6.71938467 2.04673195 2.07358613
Si 0.28891589 8.04533000 3.40456284
Si 4.93386589 0.00000000 3.40456284
Si 2.13389003 12.27717358 -0.04188031
Si 6.77884003 4.23184358 -0.04188031
Si 2.13389003 3.81348642 6.85202747
Si 6.77884003 11.85881642 6.85202747

51
examples/example18/reference/new3.in
View File

@ -1,51 +0,0 @@
&control
calculation='vc-cp',
restart_mode='reset_counters',
nstep=10, iprint=10, isave=10,
dt=12.0,
ndr=92, ndw=93,
pseudo_dir='/home/ballabio/O-sesame/pseudo/',
outdir='/home/ballabio/tmp/intel/',
/
&system
ibrav=8, celldm(1)=9.28990, celldm(2)=1.73206, celldm(3)=1.09955,
nat=18, ntyp=2, nbnd=48, nelec=96, nspin=1,
ecutwfc=20.0, ecutrho=150.0,
nr1b=16, nr2b=16, nr3b=16,
qcutz=150., q2sigma=2.0, ecfixed=16.0,
/
&electrons
electron_dynamics='verlet', ortho_max=30,
emass=700., emass_cutoff=3.,
/
&ions
ion_dynamics='verlet', ion_temperature='nose',
tempw=300, fnosep=6.6666,
ion_radius(1)=1.0, ion_radius(2)=1.0,
/
&cell
cell_dynamics='pr', cell_temperature='nose',
temph=300., fnoseh=8.6071, press=1.0,
/
ATOMIC_SPECIES
O 16.00 O.LDA.US.RRKJ3.UPF -2
Si 28.00 Si.vbc.UPF 4
ATOMIC_POSITIONS
O 3.18829368 14.83237039 1.22882961
O 7.83231469 6.78704039 1.22882961
O 2.07443467 5.99537992 4.73758250
O 6.72031366 14.04231898 4.73758250
O 3.96307134 11.26989826 7.87860582
O 8.60802134 3.22295920 7.87860582
O 3.96307134 4.81915267 9.14625133
O 8.60802134 12.86448267 9.14625133
O 3.18736469 1.25668055 5.58029607
O 7.83324368 9.30201055 5.58029607
O 2.07536366 10.09206195 2.07358613
O 6.71938467 2.04673195 2.07358613
Si 0.28891589 8.04533000 3.40456284
Si 4.93386589 0.00000000 3.40456284
Si 2.13389003 12.27717358 -0.04188031
Si 6.77884003 4.23184358 -0.04188031
Si 2.13389003 3.81348642 6.85202747
Si 6.77884003 11.85881642 6.85202747

51
examples/example18/reference/new4.in
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@ -1,51 +0,0 @@
&control
calculation='vc-cp',
restart_mode='reset_counters',
nstep=10, iprint=10, isave=10,
dt=12.0,
ndr=93, ndw=94,
pseudo_dir='/home/ballabio/O-sesame/pseudo/',
outdir='/home/ballabio/tmp/intel/',
/
&system
ibrav=8, celldm(1)=9.28990, celldm(2)=1.73206, celldm(3)=1.09955,
nat=18, ntyp=2, nbnd=48, nelec=96, nspin=1,
ecutwfc=20.0, ecutrho=150.0,
nr1b=16, nr2b=16, nr3b=16,
qcutz=150., q2sigma=2.0, ecfixed=16.0,
/
&electrons
electron_dynamics='verlet', ortho_max=30,
emass=700., emass_cutoff=3.,
/
&ions
ion_dynamics='verlet', ion_temperature='nose',
tempw=300, fnosep=6.6666,
ion_radius(1)=1.0, ion_radius(2)=1.0,
/
&cell
cell_dynamics='pr', cell_temperature='nose',
temph=300., fnoseh=8.6071, press=1.0,
/
ATOMIC_SPECIES
O 16.00 O.LDA.US.RRKJ3.UPF -2
Si 28.00 Si.vbc.UPF 4
ATOMIC_POSITIONS
O 3.18829368 14.83237039 1.22882961
O 7.83231469 6.78704039 1.22882961
O 2.07443467 5.99537992 4.73758250
O 6.72031366 14.04231898 4.73758250
O 3.96307134 11.26989826 7.87860582
O 8.60802134 3.22295920 7.87860582
O 3.96307134 4.81915267 9.14625133
O 8.60802134 12.86448267 9.14625133
O 3.18736469 1.25668055 5.58029607
O 7.83324368 9.30201055 5.58029607
O 2.07536366 10.09206195 2.07358613
O 6.71938467 2.04673195 2.07358613
Si 0.28891589 8.04533000 3.40456284
Si 4.93386589 0.00000000 3.40456284
Si 2.13389003 12.27717358 -0.04188031
Si 6.77884003 4.23184358 -0.04188031
Si 2.13389003 3.81348642 6.85202747
Si 6.77884003 11.85881642 6.85202747

66
examples/example19/reference/h2o-mol1.in
View File

@ -1,66 +0,0 @@
&control
title = ' Water Molecule ',
calculation = 'cp',
restart_mode = 'from_scratch',
ndr = 51,
ndw = 51,
nstep = 50,
iprint = 10,
isave = 100,
tstress = .TRUE.,
tprnfor = .TRUE.,
dt = 5.0d0,
etot_conv_thr = 1.d-9,
ekin_conv_thr = 1.d-4,
prefix = 'h2o_mol'
pseudo_dir='/home/ballabio/O-sesame/pseudo/',
outdir='/home/ballabio/tmp/intel/',
/
&system
ibrav = 14,
celldm(1) = 12.0,
celldm(2) = 1.0,
celldm(3) = 1.0,
celldm(4) = 0.0,
celldm(5) = 0.0,
celldm(6) = 0.0,
nat = 3,
ntyp = 2,
nbnd = 4,
nelec = 8,
ecutwfc = 80.0,
nr1b= 10, nr2b = 10, nr3b = 10,
xc_type = 'BLYP'
/
&electrons
emass = 400.d0,
emass_cutoff = 2.5d0,
orthogonalization = 'ortho',
ortho_eps = 5.d-8,
ortho_max = 15,
electron_dynamics = 'sd',
! electron_damping = 0.3,
electron_velocities = 'zero',
electron_temperature = 'not_controlled',
/
&ions
ion_dynamics = 'none',
ion_damping = 0.2,
ion_radius(1) = 0.8d0,
ion_radius(2) = 0.8d0,
ion_velocities = 'zero',
ion_temperature = 'not_controlled',
! ion_nstepe = 10
/
&cell
cell_dynamics = 'none',
cell_velocities = 'zero',
press = 0.0d0,
/
ATOMIC_SPECIES
O 16.0d0 O.BLYP.UPF 4
H 1.00d0 H.fpmd.UPF 4
ATOMIC_POSITIONS (bohr)
O 0.0099 0.0099 0.0000 0 0 0
H 1.8325 -0.2243 -0.0001 1 1 1
H -0.2243 1.8325 0.0002 1 1 1

66
examples/example19/reference/h2o-mol2.in
View File

@ -1,66 +0,0 @@
&control
title = ' Water Molecule ',
calculation = 'cp',
restart_mode = 'restart',
ndr = 51,
ndw = 51,
nstep = 50,
iprint = 10,
isave = 100,
tstress = .TRUE.,
tprnfor = .TRUE.,
dt = 5.0d0,
etot_conv_thr = 1.d-9,
ekin_conv_thr = 1.d-4,
prefix = 'h2o_mol'
pseudo_dir='/home/ballabio/O-sesame/pseudo/',
outdir='/home/ballabio/tmp/intel/',
/
&system
ibrav = 14,
celldm(1) = 12.0,
celldm(2) = 1.0,
celldm(3) = 1.0,
celldm(4) = 0.0,
celldm(5) = 0.0,
celldm(6) = 0.0,
nat = 3,
ntyp = 2,
nbnd = 4,
nelec = 8,
ecutwfc = 80.0,
nr1b= 10, nr2b = 10, nr3b = 10,
xc_type = 'BLYP'
/
&electrons
emass = 400.d0,
emass_cutoff = 2.5d0,
orthogonalization = 'ortho',
ortho_eps = 5.d-8,
ortho_max = 15,
electron_dynamics = 'sd',
! electron_damping = 0.3,
electron_velocities = 'zero',
electron_temperature = 'not_controlled',
/
&ions
ion_dynamics = 'none',
ion_damping = 0.2,
ion_radius(1) = 0.8d0,
ion_radius(2) = 0.8d0,
ion_velocities = 'zero',
ion_temperature = 'not_controlled',
! ion_nstepe = 10
/
&cell
cell_dynamics = 'none',
cell_velocities = 'zero',
press = 0.0d0,
/
ATOMIC_SPECIES
O 16.0d0 O.BLYP.UPF 4
H 1.00d0 H.fpmd.UPF 4
ATOMIC_POSITIONS (bohr)
O 0.0099 0.0099 0.0000 0 0 0
H 1.8325 -0.2243 -0.0001 1 1 1
H -0.2243 1.8325 0.0002 1 1 1

66
examples/example19/reference/h2o-mol3.in
View File

@ -1,66 +0,0 @@
&control
title = ' Water Molecule ',
calculation = 'cp',
restart_mode = 'restart',
ndr = 51,
ndw = 51,
nstep = 50,
iprint = 10,
isave = 100,
tstress = .TRUE.,
tprnfor = .TRUE.,
dt = 5.0d0,
etot_conv_thr = 1.d-9,
ekin_conv_thr = 1.d-4,
prefix = 'h2o_mol'
pseudo_dir='/home/ballabio/O-sesame/pseudo/',
outdir='/home/ballabio/tmp/intel/',
/
&system
ibrav = 14,
celldm(1) = 12.0,
celldm(2) = 1.0,
celldm(3) = 1.0,
celldm(4) = 0.0,
celldm(5) = 0.0,
celldm(6) = 0.0,
nat = 3,
ntyp = 2,
nbnd = 4,
nelec = 8,
ecutwfc = 80.0,
nr1b= 10, nr2b = 10, nr3b = 10,
xc_type = 'BLYP'
/
&electrons
emass = 400.d0,
emass_cutoff = 2.5d0,
orthogonalization = 'ortho',
ortho_eps = 5.d-8,
ortho_max = 15,
electron_dynamics = 'verlet',
! electron_damping = 0.3,
electron_velocities = 'zero',
electron_temperature = 'not_controlled',
/
&ions
ion_dynamics = 'verlet',
! ion_damping = 0.2,
ion_radius(1) = 0.8d0,
ion_radius(2) = 0.8d0,
ion_velocities = 'zero',
ion_temperature = 'not_controlled',
! ion_nstepe = 10
/
&cell
cell_dynamics = 'none',
cell_velocities = 'zero',
press = 0.0d0,
/
ATOMIC_SPECIES
O 16.0d0 O.BLYP.UPF 4
H 1.00d0 H.fpmd.UPF 4
ATOMIC_POSITIONS (bohr)
O 0.0099 0.0099 0.0000 0 0 0
H 1.8325 -0.2243 -0.0001 1 1 1
H -0.2243 1.8325 0.0002 1 1 1

70
examples/example20/reference/nh3.in
View File

@ -1,70 +0,0 @@
&control
title = ' Ammonia Molecule ',
calculation = 'cp',
restart_mode = 'from_scratch', ! 'restart',
ndr = 51,
ndw = 51,
nstep = 100,
iprint = 10,
isave = 100,
tstress = .TRUE.,
tprnfor = .TRUE.,
dt = 5.0d0,
etot_conv_thr = 1.d-9,
ekin_conv_thr = 1.d-4,
prefix = 'nh3_mol'
pseudo_dir='/home/ballabio/O-sesame/pseudo/',
outdir='/home/ballabio/tmp/intel/',
/
&system
ibrav = 14,
celldm(1) = 12.0,
celldm(2) = 1.0,
celldm(3) = 1.0,
celldm(4) = 0.0,
celldm(5) = 0.0,
celldm(6) = 0.0,
nat = 4,
ntyp = 2,
nbnd = 4,
nelec = 8,
ecutwfc = 80.0,
! ecfixed = 68.0,
! qcutz = 68.0,
! q2sigma = 8.0,
nr1b= 10, nr2b = 10, nr3b = 10,
xc_type = 'BLYP'
/
&electrons
emass = 400.d0,
emass_cutoff = 2.5d0,
orthogonalization = 'ortho',
ortho_eps = 5.d-8,
ortho_max = 15,
electron_dynamics = 'sd',
! electron_damping = 0.3,
electron_velocities = 'zero',
electron_temperature = 'not_controlled',
/
&ions
ion_dynamics = 'damp',
ion_damping = 0.2,
ion_radius(1) = 0.8d0,
ion_radius(2) = 0.8d0,
ion_velocities = 'zero',
ion_temperature = 'not_controlled',
ion_nstepe = 10
/
&cell
cell_dynamics = 'none',
cell_velocities = 'zero',
press = 0.0d0,
/
ATOMIC_SPECIES
N 16.0d0 N.BLYP.UPF 4
H 1.0d0 H.fpmd.UPF 4
ATOMIC_POSITIONS (bohr)
N 0.0099 0.0099 0.0000
H 1.9186 -0.2443 -0.2208
H -0.2305 1.9214 -0.2144
H -0.1795 -0.1807 1.9236

830
examples/example21/reference/h2o-256.in
View File

@ -1,830 +0,0 @@
&control
title = ' Water 256 molecules ',
calculation = 'cp',
restart_mode = 'from_scratch', ! 'restart',
ndr = 50,
ndw = -1,
nstep = 10,
iprint = 10,
isave = 100,
tstress = .TRUE.,
tprnfor = .TRUE.,
dt = 5.0d0,
etot_conv_thr = 1.d-8,
prefix = 'h2o',
pseudo_dir='/home/ballabio/O-sesame/pseudo/',
outdir='/home/ballabio/tmp/intel/',
/
&system
ibrav = 14,
celldm(1) = 37.3,
celldm(2) = 1.0,
celldm(3) = 1.0,
celldm(4) = 0.0,
celldm(5) = 0.0,
celldm(6) = 0.0,
nat = 768,
ntyp = 2,
nbnd = 1024,
nelec = 2048,
ecutwfc = 70.0,
ecfixed = 68.0,
qcutz = 68.0,
q2sigma = 8.0,
xc_type = 'BLYP',
/
&electrons
emass = 400.d0,
emass_cutoff = 2.5d0,
orthogonalization = 'ortho',
ortho_eps = 5.d-8,
ortho_max = 15,
electron_dynamics = 'sd',
electron_velocities = 'zero',
electron_temperature = 'not_controlled',
/
&ions
ion_dynamics = 'none',
ion_radius(1) = 0.8d0,
ion_radius(2) = 0.5d0,
! ion_velocities = 'zero',
ion_temperature = 'not_controlled'
/
&cell
cell_dynamics = 'none',
cell_velocities = 'zero',
press = 0.0d0,
wmass = 70000.0d0
/
ATOMIC_SPECIES
O 16.0d0 O.BLYP.UPF 4
H 1.0079d0 H.fpmd.UPF 4
ATOMIC_POSITIONS (crystal)
O .167100 .192900 .085100
O .667100 .192900 .085100
O .167100 .692900 .085100
O .167100 .192900 .585100
O .667100 .692900 .085100
O .667100 .692900 .585100
O .167100 .692900 .585100
O .667100 .192900 .585100
O .531700 .209850 .133250
O 1.031700 .209850 .133250
O .531700 .709850 .133250
O .531700 .209850 .633250
O 1.031700 .709850 .133250
O 1.031700 .709850 .633250
O .531700 .709850 .633250
O 1.031700 .209850 .633250
O .504400 .070450 .253650
O 1.004400 .070450 .253650
O .504400 .570450 .253650
O .504400 .070450 .753650
O 1.004400 .570450 .253650
O 1.004400 .570450 .753650
O .504400 .570450 .753650
O 1.004400 .070450 .753650
O .314850 -.163050 -.265150
O .814850 -.163050 -.265150
O .314850 .336950 -.265150
O .314850 -.163050 .234850
O .814850 .336950 -.265150
O .814850 .336950 .234850
O .314850 .336950 .234850
O .814850 -.163050 .234850
O .723250 -.080550 .108050
O 1.223250 -.080550 .108050
O .723250 .419450 .108050
O .723250 -.080550 .608050
O 1.223250 .419450 .108050
O 1.223250 .419450 .608050
O .723250 .419450 .608050
O 1.223250 -.080550 .608050
O .631850 -.126200 -.106050
O 1.131850 -.126200 -.106050
O .631850 .373800 -.106050
O .631850 -.126200 .393950
O 1.131850 .373800 -.106050
O 1.131850 .373800 .393950
O .631850 .373800 .393950
O 1.131850 -.126200 .393950
O .344450 -.278600 -.095000
O .844450 -.278600 -.095000
O .344450 .221400 -.095000
O .344450 -.278600 .405000
O .844450 .221400 -.095000
O .844450 .221400 .405000
O .344450 .221400 .405000
O .844450 -.278600 .405000
O .244700 .137600 -.016800
O .744700 .137600 -.016800
O .244700 .637600 -.016800
O .244700 .137600 .483200
O .744700 .637600 -.016800
O .744700 .637600 .483200
O .244700 .637600 .483200
O .744700 .137600 .483200
O .902100 .218750 .247100
O 1.402100 .218750 .247100
O .902100 .718750 .247100
O .902100 .218750 .747100
O 1.402100 .718750 .247100
O 1.402100 .718750 .747100
O .902100 .718750 .747100
O 1.402100 .218750 .747100
O .849050 .094650 .291650
O 1.349050 .094650 .291650
O .849050 .594650 .291650
O .849050 .094650 .791650
O 1.349050 .594650 .291650
O 1.349050 .594650 .791650
O .849050 .594650 .791650
O 1.349050 .094650 .791650
O .463650 -.057050 -.362600
O .963650 -.057050 -.362600
O .463650 .442950 -.362600
O .463650 -.057050 .137400
O .963650 .442950 -.362600
O .963650 .442950 .137400
O .463650 .442950 .137400
O .963650 -.057050 .137400
O .334050 .038600 .049800
O .834050 .038600 .049800
O .334050 .538600 .049800
O .334050 .038600 .549800
O .834050 .538600 .049800
O .834050 .538600 .549800
O .334050 .538600 .549800
O .834050 .038600 .549800
O .418700 .008250 -.055750
O .918700 .008250 -.055750
O .418700 .508250 -.055750
O .418700 .008250 .444250
O .918700 .508250 -.055750
O .918700 .508250 .444250
O .418700 .508250 .444250
O .918700 .008250 .444250
O .208200 .070300 -.231300
O .708200 .070300 -.231300
O .208200 .570300 -.231300
O .208200 .070300 .268700
O .708200 .570300 -.231300
O .708200 .570300 .268700
O .208200 .570300 .268700
O .708200 .070300 .268700
O .464900 -.162050 .027300
O .964900 -.162050 .027300
O .464900 .337950 .027300
O .464900 -.162050 .527300
O .964900 .337950 .027300
O .964900 .337950 .527300
O .464900 .337950 .527300
O .964900 -.162050 .527300
O .591750 .198550 -.109600
O 1.091750 .198550 -.109600
O .591750 .698550 -.109600
O .591750 .198550 .390400
O 1.091750 .698550 -.109600
O 1.091750 .698550 .390400
O .591750 .698550 .390400
O 1.091750 .198550 .390400
O .760150 -.183550 -.139300
O 1.260150 -.183550 -.139300
O .760150 .316450 -.139300
O .760150 -.183550 .360700
O 1.260150 .316450 -.139300
O 1.260150 .316450 .360700
O .760150 .316450 .360700
O 1.260150 -.183550 .360700
O .363000 -.021400 -.274300
O .863000 -.021400 -.274300
O .363000 .478600 -.274300
O .363000 -.021400 .225700
O .863000 .478600 -.274300
O .863000 .478600 .225700
O .363000 .478600 .225700
O .863000 -.021400 .225700
O .460000 .137300 -.126050
O .960000 .137300 -.126050
O .460000 .637300 -.126050
O .460000 .137300 .373950
O .960000 .637300 -.126050
O .960000 .637300 .373950
O .460000 .637300 .373950
O .960000 .137300 .373950
O .622500 .101200 -.326300
O 1.122500 .101200 -.326300
O .622500 .601200 -.326300
O .622500 .101200 .173700
O 1.122500 .601200 -.326300
O 1.122500 .601200 .173700
O .622500 .601200 .173700
O 1.122500 .101200 .173700
O .596550 -.213100 .002450
O 1.096550 -.213100 .002450
O .596550 .286900 .002450
O .596550 -.213100 .502450
O 1.096550 .286900 .002450
O 1.096550 .286900 .502450
O .596550 .286900 .502450
O 1.096550 -.213100 .502450
O .593950 -.016750 .094950
O 1.093950 -.016750 .094950
O .593950 .483250 .094950
O .593950 -.016750 .594950
O 1.093950 .483250 .094950
O 1.093950 .483250 .594950
O .593950 .483250 .594950
O 1.093950 -.016750 .594950
O .685700 -.061850 -.255050
O 1.185700 -.061850 -.255050
O .685700 .438150 -.255050
O .685700 -.061850 .244950
O 1.185700 .438150 -.255050
O 1.185700 .438150 .244950
O .685700 .438150 .244950
O 1.185700 -.061850 .244950
O .895750 -.085500 -.147300
O 1.395750 -.085500 -.147300
O .895750 .414500 -.147300
O .895750 -.085500 .352700
O 1.395750 .414500 -.147300
O 1.395750 .414500 .352700
O .895750 .414500 .352700
O 1.395750 -.085500 .352700
O .259850 -.211350 .123500
O .759850 -.211350 .123500
O .259850 .288650 .123500
O .259850 -.211350 .623500
O .759850 .288650 .123500
O .759850 .288650 .623500
O .259850 .288650 .623500
O .759850 -.211350 .623500
O .543800 -.166650 .204250
O 1.043800 -.166650 .204250
O .543800 .333350 .204250
O .543800 -.166650 .704250
O 1.043800 .333350 .204250
O 1.043800 .333350 .704250
O .543800 .333350 .704250
O 1.043800 -.166650 .704250
O .645400 .259900 .261700
O 1.145400 .259900 .261700
O .645400 .759900 .261700
O .645400 .259900 .761700
O 1.145400 .759900 .261700
O 1.145400 .759900 .761700
O .645400 .759900 .761700
O 1.145400 .259900 .761700
O .422650 -.384600 .126550
O .922650 -.384600 .126550
O .422650 .115400 .126550
O .422650 -.384600 .626550
O .922650 .115400 .126550
O .922650 .115400 .626550
O .422650 .115400 .626550
O .922650 -.384600 .626550
O .476950 -.185150 -.184800
O .976950 -.185150 -.184800
O .476950 .314850 -.184800
O .476950 -.185150 .315200
O .976950 .314850 -.184800
O .976950 .314850 .315200
O .476950 .314850 .315200
O .976950 -.185150 .315200
O .571800 -.005050 -.035150
O 1.071800 -.005050 -.035150
O .571800 .494950 -.035150
O .571800 -.005050 .464850
O 1.071800 .494950 -.035150
O 1.071800 .494950 .464850
O .571800 .494950 .464850
O 1.071800 -.005050 .464850
O .354000 -.274400 .055100
O .854000 -.274400 .055100
O .354000 .225600 .055100
O .354000 -.274400 .555100
O .854000 .225600 .055100
O .854000 .225600 .555100
O .354000 .225600 .555100
O .854000 -.274400 .555100
O .653100 .078700 -.100250
O 1.153100 .078700 -.100250
O .653100 .578700 -.100250
O .653100 .078700 .399750
O 1.153100 .578700 -.100250
O 1.153100 .578700 .399750
O .653100 .578700 .399750
O 1.153100 .078700 .399750
H .187100 .168000 .046450
H .687100 .168000 .046450
H .187100 .668000 .046450
H .187100 .168000 .546450
H .687100 .668000 .046450
H .687100 .668000 .546450
H .187100 .668000 .546450
H .687100 .168000 .546450
H .157500 .161300 .123600
H .657500 .161300 .123600
H .157500 .661300 .123600
H .157500 .161300 .623600
H .657500 .661300 .123600
H .657500 .661300 .623600
H .157500 .661300 .623600
H .657500 .161300 .623600
H .557300 .173750 .156450
H 1.057300 .173750 .156450
H .557300 .673750 .156450
H .557300 .173750 .656450
H 1.057300 .673750 .156450
H 1.057300 .673750 .656450
H .557300 .673750 .656450
H 1.057300 .173750 .656450
H .558850 .229600 .096800
H 1.058850 .229600 .096800
H .558850 .729600 .096800
H .558850 .229600 .596800
H 1.058850 .729600 .096800
H 1.058850 .729600 .596800
H .558850 .729600 .596800
H 1.058850 .229600 .596800
H .470250 .090200 .225800
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H 1.187600 .098150 .435150

162
examples/example21/reference/h2o-32.in
View File

@ -1,162 +0,0 @@
&control
title = ' Water 32 molecules ',
calculation = 'cp',
restart_mode = 'from_scratch', ! 'restart',
ndr = 50,
ndw = 50,
nstep = 10,
iprint = 10,
isave = 100,
tstress = .TRUE.,
tprnfor = .TRUE.,
dt = 5.0d0,
etot_conv_thr = 1.d-8,
prefix = 'h2o'
pseudo_dir='/home/ballabio/O-sesame/pseudo/',
outdir='/home/ballabio/tmp/intel/',
/
&system
ibrav = 14,
celldm(1) = 18.65,
celldm(2) = 1.0,
celldm(3) = 1.0,
celldm(4) = 0.0,
celldm(5) = 0.0,
celldm(6) = 0.0,
nat = 96,
ntyp = 2,
nbnd = 128,
nelec = 256,
ecutwfc = 70.0,
ecfixed = 68.0,
qcutz = 68.0,
q2sigma = 8.0,
nr1b= 10, nr2b = 10, nr3b = 10,
xc_type = 'BLYP',
/
&electrons
emass = 400.d0,
emass_cutoff = 2.5d0,
orthogonalization = 'ortho',
ortho_eps = 5.d-8,
ortho_max = 15,
electron_dynamics = 'sd',
electron_velocities = 'zero',
electron_temperature = 'not_controlled',
/
&ions
ion_dynamics = 'none',
ion_radius(1) = 0.8d0,
ion_radius(2) = 0.5d0,
! ion_velocities = 'zero',
ion_temperature = 'not_controlled'
/
&cell
cell_dynamics = 'none',
cell_velocities = 'zero',
press = 0.0d0,
wmass = 70000.0d0
/
ATOMIC_SPECIES
O 16.0d0 O.BLYP.UPF 4
H 1.0079d0 H.fpmd.UPF 4
ATOMIC_POSITIONS (crystal)
O 0.3342 0.3858 0.1702
O 1.0634 0.4197 0.2665
O 1.0088 0.1409 0.5073
O 0.6297 -0.3261 -0.5303
O 1.4465 -0.1611 0.2161
O 1.2637 -0.2524 -0.2121
O 0.6889 -0.5572 -0.1900
O 0.4894 0.2752 -0.0336
O 1.8042 0.4375 0.4942
O 1.6981 0.1893 0.5833
O 0.9273 -0.1141 -0.7252
O 0.6681 0.0772 0.0996
O 0.8374 0.0165 -0.1115
O 0.4164 0.1406 -0.4626
O 0.9298 -0.3241 0.0546
O 1.1835 0.3971 -0.2192
O 1.5203 -0.3671 -0.2786
O 0.7260 -0.0428 -0.5486
O 0.9200 0.2746 -0.2521
O 1.2450 0.2024 -0.6526
O 1.1931 -0.4262 0.0049
O 1.1879 -0.0335 0.1899
O 1.3714 -0.1237 -0.5101
O 1.7915 -0.1710 -0.2946
O 0.5197 -0.4227 0.2470
O 1.0876 -0.3333 0.4085
O 1.2908 0.5198 0.5234
O 0.8453 -0.7692 0.2531
O 0.9539 -0.3703 -0.3696
O 1.1436 -0.0101 -0.0703
O 0.7080 -0.5488 0.1102
O 1.3062 0.1574 -0.2005
H 0.3742 0.3360 0.0929
H 0.3150 0.3226 0.2472
H 1.1146 0.3475 0.3129
H 1.1177 0.4592 0.1936
H 0.9405 0.1804 0.4516
H 1.0984 0.1864 0.4941
H 0.7242 -0.3512 -0.5486
H 0.5812 -0.3844 -0.5967
H 1.3477 -0.1441 0.1901
H 1.4738 -0.2582 0.2103
H 1.2728 -0.3005 -0.1238
H 1.3551 -0.2521 -0.2483
H 0.7610 -0.6009 -0.2414
H 0.7253 -0.5451 -0.0988
H 0.5460 0.2002 -0.0116
H 0.5502 0.3269 -0.0971
H 1.8732 0.4903 0.5432
H 1.8466 0.4047 0.4105
H 1.5983 0.1849 0.5758
H 1.7255 0.2866 0.5619
H 0.9805 -0.1882 -0.6842
H 0.8774 -0.0766 -0.6492
H 0.6062 0.0086 0.1372
H 0.7231 0.0354 0.0264
H 0.8537 0.1049 -0.1520
H 0.8266 -0.0568 -0.1815
H 0.4251 0.0432 -0.4790
H 0.3722 0.1543 -0.3725
H 1.0297 -0.3374 0.0605
H 0.9083 -0.2661 0.1314
H 1.2218 0.4478 -0.3016
H 1.2272 0.3027 -0.2264
H 1.5812 -0.4424 -0.2421
H 1.5605 -0.3383 -0.3651
H 0.6439 -0.0946 -0.5342
H 0.7041 0.0486 -0.5091
H 0.9378 0.2191 -0.3380
H 1.0089 0.3172 -0.2251
H 1.3206 0.1756 -0.5874
H 1.2308 0.1250 -0.7200
H 1.1741 -0.4861 -0.0716
H 1.2668 -0.4640 0.0599
H 1.1691 -0.0117 0.0958
H 1.0952 -0.0622 0.2237
H 1.3026 -0.1942 -0.4916
H 1.4067 -0.1427 -0.6060
H 1.7040 -0.2035 -0.2635
H 1.7716 -0.1392 -0.3903
H 0.5940 -0.4597 0.1919
H 0.4413 -0.4860 0.2303
H 1.0161 -0.3512 0.4768
H 1.0940 -0.4261 0.3729
H 1.2468 0.6010 0.4948
H 1.3655 0.5512 0.5766
H 0.7975 -0.8377 0.1939
H 0.9351 -0.7510 0.2169
H 0.9099 -0.2918 -0.3261
H 1.0148 -0.3957 -0.2936
H 1.1834 -0.0888 -0.1338
H 1.0492 -0.0106 -0.0793
H 0.7495 -0.6206 0.1764
H 0.7769 -0.4739 0.0949
H 1.2420 0.1027 -0.1450
H 1.3752 0.1963 -0.1297
KSOUT
2
1 4

42
examples/example22/reference/pt.nscf.in
View File

@ -1,42 +0,0 @@
Pt
Pt
&control
calculation = 'nscf'
restart_mode='from_scratch',
prefix='Pt',
tprnfor = .true.
pseudo_dir = '/home/dalcorso/O-sesame/pseudo/',
outdir='/home/dalcorso/tmp/'
/
&system
ibrav= 2, celldm(1) =7.42, nat= 1, ntyp= 1,
lspinorb=.true.,
noncolin=.true.,
starting_magnetization=0.0,
occupations='smearing',
degauss=0.02,
smearing='mp',
ecutwfc =30.0,
ecutrho =250.0,
/
&electrons
mixing_beta = 0.7,
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
Pt 79.90 Ptrel.RRKJ3.UPF
ATOMIC_POSITIONS
Pt 0.0000000 0.00000000 0.0
K_POINTS
11
0.0 0.0 0.0 0.0
0.0 0.0 0.1 0.1
0.0 0.0 0.2 0.2
0.0 0.0 0.3 0.3
0.0 0.0 0.4 0.4
0.0 0.0 0.5 0.5
0.0 0.0 0.6 0.6
0.0 0.0 0.7 0.7
0.0 0.0 0.8 0.8
0.0 0.0 0.9 0.9
0.0 0.0 1.0 1.0

31
examples/example22/reference/pt.scf.in
View File

@ -1,31 +0,0 @@
Pt
Pt
&control
calculation = 'scf'
restart_mode='from_scratch',
prefix='Pt',
tprnfor = .true.
pseudo_dir = '/home/dalcorso/O-sesame/pseudo/',
outdir='/home/dalcorso/tmp/'
/
&system
ibrav= 2, celldm(1) =7.42, nat= 1, ntyp= 1,
lspinorb=.true.,
noncolin=.true.,
starting_magnetization=0.0,
occupations='smearing',
degauss=0.02,
smearing='mp',
ecutwfc =30.0,
ecutrho =250.0,
/
&electrons
mixing_beta = 0.7,
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
Pt 79.90 Ptrel.RRKJ3.UPF
ATOMIC_POSITIONS
Pt 0.0000000 0.00000000 0.0
K_POINTS AUTOMATIC
4 4 4 1 1 1