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Commit 6ddb104

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author
Han Wang
committed
add missing test files
1 parent a5565c1 commit 6ddb104

12 files changed

Lines changed: 226 additions & 0 deletions

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‎tests/qe.traj/si.wrongstr/si.cel‎

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20 0.00241888
2+
10.64076206 0.00000000 0.00000000
3+
0.00000000 10.64076206 0.00000000
4+
0.00000000 0.00000000 10.64076206
5+
30 0.00362833
6+
10.64076206 0.00000000 0.00000000
7+
0.00000000 10.64076206 0.00000000
8+
0.00000000 0.00000000 10.64076206

‎tests/qe.traj/si.wrongstr/si.evp‎

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# nfi time(ps) ekinc T_cell(K) Tion(K) etot enthal econs econt Volume Pressure(GPa) EXX EVDW
2+
20 2.418884E-03 2.666551E-08 0.000000E+00 1.400063E-01 -45.33322432 -45.33322432 -45.33321900 -45.33321908 1.204809E+03 0.27729
3+
30 3.628326E-03 8.130638E-08 0.000000E+00 3.362418E-01 -45.33323102 -45.33323102 -45.33321824 -45.33321907 1.204809E+03 0.27691

‎tests/qe.traj/si.wrongstr/si.for‎

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20 0.00241888
2+
0.79213120739417E-03 0.17846941660539E-02 0.25659395900843E-02
3+
0.12296860773369E-02 -0.17575294070971E-02 -0.12077752684736E-02
4+
0.53449804771536E-03 0.15716728646909E-02 0.11885992380187E-02
5+
-0.20546369136946E-02 -0.31469738318253E-03 -0.13292260295548E-02
6+
0.92996278884107E-03 -0.19904509183874E-02 -0.94000783512887E-03
7+
0.25825132715153E-02 -0.17883694381162E-02 0.11238432666008E-02
8+
0.63315248883314E-03 0.14328752516010E-02 -0.24575206497776E-02
9+
-0.77380112683612E-03 -0.11964478769743E-02 0.14594402556008E-02
10+
30 0.00362833
11+
0.79771922134157E-03 0.17499394041424E-02 0.25186776447507E-02
12+
0.12196024429585E-02 -0.17540520532661E-02 -0.12026567384908E-02
13+
0.55342117414254E-03 0.15344688593791E-02 0.11794075108087E-02
14+
-0.20168463577813E-02 -0.33437869352471E-03 -0.13161886410156E-02
15+
0.92254287169080E-03 -0.19521664753444E-02 -0.92530766852405E-03
16+
0.25425245627026E-02 -0.17646733377723E-02 0.11236784179976E-02
17+
0.62964311964633E-03 0.14348901801160E-02 -0.24175435226922E-02
18+
-0.77656387976694E-03 -0.11736525993363E-02 0.14442073730829E-02

‎tests/qe.traj/si.wrongstr/si.in‎

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&control
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calculation = 'cp'
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restart_mode = 'reset_counters'
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prefix = 'si'
5+
outdir = './outdir'
6+
pseudo_dir='./'
7+
nstep=3000
8+
iprint=10
9+
isave=100
10+
dt=5.0
11+
ndr=51, ndw=52 !folder for reading and writing
12+
tstress=.true., tprnfor=.true.
13+
!etot_conv_thr=1.d-9
14+
!ekin_conv_thr=1.d-7
15+
/
16+
17+
&system
18+
ibrav=8,
19+
celldm(1)=10.6407620646
20+
celldm(2) = 1
21+
celldm(3) = 1
22+
nat=8
23+
ntyp=1
24+
ecutwfc=50
25+
ecutrho=400,
26+
nr1b=20, nr2b=20, nr3b=20 !For US PP specify no. of points for FFT of aug. Charge
27+
/
28+
29+
&electrons
30+
electron_dynamics = 'verlet'
31+
electron_velocities = 'zero'
32+
emass=300
33+
orthogonalization='ortho'
34+
ortho_eps=1d-11
35+
/
36+
37+
&ions
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ion_dynamics = 'verlet'
39+
ion_velocities='zero'
40+
ion_temperature='nose'
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fnosep=25.0
42+
tempw=40.0
43+
/
44+
45+
ATOMIC_SPECIES
46+
Si 28.0855 Si.pbe-n-rrkjus_psl.1.0.0.UPF
47+
48+
ATOMIC_POSITIONS (crystal)
49+
Si 0.0000 0.0000 0.000 1 1 1
50+
Si 0.0000 0.5000 0.5000 1 1 1
51+
Si 0.5000 0.5000 0.0000 1 1 1
52+
Si 0.5000 0.0000 0.5000 1 1 1
53+
Si 0.25000 0.2500 0.2500 1 1 1
54+
Si 0.25000 0.7500 0.7500 1 1 1
55+
Si 0.75000 0.7500 0.2500 1 1 1
56+
Si 0.75000 0.2500 0.7500 1 1 1

‎tests/qe.traj/si.wrongstr/si.pos‎

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20 0.00241888
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-0.55955613343180E-03 -0.13280468681160E-01 -0.12170559744533E-01
3+
-0.13498425299770E-01 0.53348556364374E+01 0.53265822820792E+01
4+
0.53177169488520E+01 0.53125521646402E+01 -0.13687957707679E-02
5+
0.53300642326909E+01 0.90214941469176E-04 0.53336756691314E+01
6+
0.26530964223874E+01 0.26670146882442E+01 0.26685063320998E+01
7+
0.26474643772774E+01 0.79813721194718E+01 0.79737688869610E+01
8+
0.79764012327704E+01 0.79748937809524E+01 0.26729378003260E+01
9+
0.79873283657577E+01 0.26616463190589E+01 0.79793202591917E+01
10+
30 0.00362833
11+
-0.52107908654115E-03 -0.13021934024520E-01 -0.11855267397130E-01
12+
-0.13404740927597E-01 0.53346716430867E+01 0.53264251309777E+01
13+
0.53177219927670E+01 0.53127844169680E+01 -0.12267029514939E-02
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0.53297463825603E+01 0.86918798429361E-04 0.53335032260915E+01
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0.26531522876578E+01 0.26668005206457E+01 0.26683824157731E+01
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0.26477271882324E+01 0.79811839520919E+01 0.79739025595218E+01
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0.79764197425739E+01 0.79751074086469E+01 0.26726239769995E+01
18+
0.79871718245254E+01 0.26615315288521E+01 0.79794965352588E+01

‎tests/qe.traj/si.wrongstr/si.str‎

Lines changed: 12 additions & 0 deletions
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20 0.00241888
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0.27927908 -0.02926875 -0.02277043
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-0.02926875 0.27823138 0.03779023
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-0.02277043 0.03779026 0.27434825
5+
30 0.00362833
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0.27885067 -0.02827892 -0.02066094
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-0.02827892 0.27775865 0.03660021
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-0.02066094 0.03660025 0.27411244
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40 0.00362833
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0.27885067 -0.02827892 -0.02066094
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-0.02827892 0.27775865 0.03660021
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-0.02066094 0.03660025 0.27411244

‎tests/qe.traj/si/si.cel‎

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20 0.00241888
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10.64076206 0.00000000 0.00000000
3+
0.00000000 10.64076206 0.00000000
4+
0.00000000 0.00000000 10.64076206
5+
30 0.00362833
6+
10.64076206 0.00000000 0.00000000
7+
0.00000000 10.64076206 0.00000000
8+
0.00000000 0.00000000 10.64076206

‎tests/qe.traj/si/si.evp‎

Lines changed: 3 additions & 0 deletions
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# nfi time(ps) ekinc T_cell(K) Tion(K) etot enthal econs econt Volume Pressure(GPa) EXX EVDW
2+
20 2.418884E-03 2.666551E-08 0.000000E+00 1.400063E-01 -45.33322432 -45.33322432 -45.33321900 -45.33321908 1.204809E+03 0.27729
3+
30 3.628326E-03 8.130638E-08 0.000000E+00 3.362418E-01 -45.33323102 -45.33323102 -45.33321824 -45.33321907 1.204809E+03 0.27691

‎tests/qe.traj/si/si.for‎

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20 0.00241888
2+
0.79213120739417E-03 0.17846941660539E-02 0.25659395900843E-02
3+
0.12296860773369E-02 -0.17575294070971E-02 -0.12077752684736E-02
4+
0.53449804771536E-03 0.15716728646909E-02 0.11885992380187E-02
5+
-0.20546369136946E-02 -0.31469738318253E-03 -0.13292260295548E-02
6+
0.92996278884107E-03 -0.19904509183874E-02 -0.94000783512887E-03
7+
0.25825132715153E-02 -0.17883694381162E-02 0.11238432666008E-02
8+
0.63315248883314E-03 0.14328752516010E-02 -0.24575206497776E-02
9+
-0.77380112683612E-03 -0.11964478769743E-02 0.14594402556008E-02
10+
30 0.00362833
11+
0.79771922134157E-03 0.17499394041424E-02 0.25186776447507E-02
12+
0.12196024429585E-02 -0.17540520532661E-02 -0.12026567384908E-02
13+
0.55342117414254E-03 0.15344688593791E-02 0.11794075108087E-02
14+
-0.20168463577813E-02 -0.33437869352471E-03 -0.13161886410156E-02
15+
0.92254287169080E-03 -0.19521664753444E-02 -0.92530766852405E-03
16+
0.25425245627026E-02 -0.17646733377723E-02 0.11236784179976E-02
17+
0.62964311964633E-03 0.14348901801160E-02 -0.24175435226922E-02
18+
-0.77656387976694E-03 -0.11736525993363E-02 0.14442073730829E-02

‎tests/qe.traj/si/si.in‎

Lines changed: 56 additions & 0 deletions
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1+
&control
2+
calculation = 'cp'
3+
restart_mode = 'reset_counters'
4+
prefix = 'si'
5+
outdir = './outdir'
6+
pseudo_dir='./'
7+
nstep=3000
8+
iprint=10
9+
isave=100
10+
dt=5.0
11+
ndr=51, ndw=52 !folder for reading and writing
12+
tstress=.true., tprnfor=.true.
13+
!etot_conv_thr=1.d-9
14+
!ekin_conv_thr=1.d-7
15+
/
16+
17+
&system
18+
ibrav=8,
19+
celldm(1)=10.6407620646
20+
celldm(2) = 1
21+
celldm(3) = 1
22+
nat=8
23+
ntyp=1
24+
ecutwfc=50
25+
ecutrho=400,
26+
nr1b=20, nr2b=20, nr3b=20 !For US PP specify no. of points for FFT of aug. Charge
27+
/
28+
29+
&electrons
30+
electron_dynamics = 'verlet'
31+
electron_velocities = 'zero'
32+
emass=300
33+
orthogonalization='ortho'
34+
ortho_eps=1d-11
35+
/
36+
37+
&ions
38+
ion_dynamics = 'verlet'
39+
ion_velocities='zero'
40+
ion_temperature='nose'
41+
fnosep=25.0
42+
tempw=40.0
43+
/
44+
45+
ATOMIC_SPECIES
46+
Si 28.0855 Si.pbe-n-rrkjus_psl.1.0.0.UPF
47+
48+
ATOMIC_POSITIONS (crystal)
49+
Si 0.0000 0.0000 0.000 1 1 1
50+
Si 0.0000 0.5000 0.5000 1 1 1
51+
Si 0.5000 0.5000 0.0000 1 1 1
52+
Si 0.5000 0.0000 0.5000 1 1 1
53+
Si 0.25000 0.2500 0.2500 1 1 1
54+
Si 0.25000 0.7500 0.7500 1 1 1
55+
Si 0.75000 0.7500 0.2500 1 1 1
56+
Si 0.75000 0.2500 0.7500 1 1 1

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