Data4Reproduction.zip
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Data4Reproduction
ElasticCoupling
A15.7z
3.2 MB
Cs3C60.7z
71.8 MB
JTC_sum
Original_withoutphasefactors
Cs3C60_JTC_sum_1
4.6 kB
Cs3C60_JTC_sum_10
4.6 kB
Cs3C60_JTC_sum_11
4.6 kB
Cs3C60_JTC_sum_12
4.6 kB
Cs3C60_JTC_sum_13
4.6 kB
Cs3C60_JTC_sum_14
4.6 kB
Cs3C60_JTC_sum_15
4.6 kB
Cs3C60_JTC_sum_16
4.6 kB
Cs3C60_JTC_sum_17
4.6 kB
Cs3C60_JTC_sum_18
4.6 kB
Cs3C60_JTC_sum_19
4.6 kB
Cs3C60_JTC_sum_2
4.6 kB
Cs3C60_JTC_sum_20
4.6 kB
Cs3C60_JTC_sum_21
4.6 kB
Cs3C60_JTC_sum_22
4.6 kB
Cs3C60_JTC_sum_23
4.6 kB
Cs3C60_JTC_sum_24
4.6 kB
Cs3C60_JTC_sum_25
4.6 kB
Cs3C60_JTC_sum_26
4.6 kB
Cs3C60_JTC_sum_27
4.6 kB
Cs3C60_JTC_sum_28
4.6 kB
Cs3C60_JTC_sum_29
4.6 kB
Cs3C60_JTC_sum_3
4.6 kB
Cs3C60_JTC_sum_30
4.6 kB
Cs3C60_JTC_sum_31
4.6 kB
Cs3C60_JTC_sum_32
4.6 kB
Cs3C60_JTC_sum_33
4.6 kB
Cs3C60_JTC_sum_34
4.6 kB
Cs3C60_JTC_sum_35
4.6 kB
Cs3C60_JTC_sum_36
4.6 kB
Cs3C60_JTC_sum_37
4.6 kB
Cs3C60_JTC_sum_38
4.6 kB
Cs3C60_JTC_sum_39
4.6 kB
Cs3C60_JTC_sum_4
4.6 kB
Cs3C60_JTC_sum_40
4.6 kB
Cs3C60_JTC_sum_41
4.6 kB
Cs3C60_JTC_sum_42
4.6 kB
Cs3C60_JTC_sum_43
4.6 kB
Cs3C60_JTC_sum_44
4.6 kB
Cs3C60_JTC_sum_45
4.6 kB
Cs3C60_JTC_sum_46
4.6 kB
Cs3C60_JTC_sum_47
4.6 kB
Cs3C60_JTC_sum_48
4.6 kB
Cs3C60_JTC_sum_49
4.6 kB
Cs3C60_JTC_sum_5
4.6 kB
Cs3C60_JTC_sum_50
4.6 kB
Cs3C60_JTC_sum_51
4.6 kB
Cs3C60_JTC_sum_6
4.6 kB
Cs3C60_JTC_sum_7
4.6 kB
Cs3C60_JTC_sum_8
4.6 kB
Cs3C60_JTC_sum_9
4.6 kB
K3C60.7z
71.4 MB
README.txt
1.6 kB
Rb3C60.7z
71.8 MB
GenerationPP
LDA_C_2s2_2p2_norel
.gen.in.swp
12.3 kB
AE.in
111 Bytes
AE.out
2.0 kB
AE_ld.in
211 Bytes
AE_ld.out
2.1 kB
AE_wfc.ps
39.3 kB
PS_wfc.ps
53.0 kB
dlog.ps
50.1 kB
gen.in
371 Bytes
gen.out
5.2 kB
ld1.dlog
48.7 kB
ld1.pwe
48.7 kB
ld1.test
281 Bytes
ld1.wfc
87.0 kB
ld11.wfc
87.0 kB
ld11ps.wfc
108.5 kB
ld12.wfc
87.0 kB
ld12ps.wfc
108.5 kB
ld13.wfc
87.0 kB
ld13ps.wfc
108.5 kB
ld14.wfc
87.0 kB
ld14ps.wfc
108.5 kB
ld15.wfc
87.0 kB
ld15ps.wfc
108.5 kB
ld1ps.dlog
48.7 kB
ld1ps.wfc
108.5 kB
plot_AEwfc.gnu
489 Bytes
plot_PSwfc.gnu
517 Bytes
plot_dlog.gnu
558 Bytes
test.in
337 Bytes
test.out
4.4 kB
test_C
CO_relax
EPS
scf.in
494 Bytes
scf.out
31.5 kB
Mine
scf.in
496 Bytes
scf.out
24.7 kB
out
457 Bytes
Diamond_phGamma
EPS
Cg.dyn
3.6 kB
dynmat.axsf
1.1 kB
dynmat.in
39 Bytes
dynmat.mold
684 Bytes
dynmat.out
1.5 kB
phGamma.in
153 Bytes
phGamma.out
13.8 kB
scf.in
465 Bytes
scf.out
11.1 kB
Mine
Cg.dyn
3.6 kB
dynmat.axsf
1.1 kB
dynmat.in
39 Bytes
dynmat.mold
684 Bytes
dynmat.out
1.5 kB
phGamma.in
153 Bytes
phGamma.out
12.9 kB
scf.in
467 Bytes
scf.out
10.8 kB
out
1.2 kB
test_config.in
347 Bytes
test_config.out
18.9 kB
LDA_Cs_5p6_6s0_5d0
.gen.in.swp
12.3 kB
AE.in
124 Bytes
AE.out
4.2 kB
AE_ld.in
224 Bytes
AE_ld.out
4.2 kB
AE_wfc.ps
42.2 kB
ECUT_test.in
242 Bytes
ECUT_test.out
7.3 kB
PS_wfc.ps
77.9 kB
Test_config
ld1.test
1.3 kB
ld11.wfc
201.6 kB
ld11ps.wfc
176.5 kB
ld12.wfc
201.6 kB
ld12ps.wfc
176.5 kB
ld13.wfc
201.6 kB
ld13ps.wfc
176.5 kB
ld14.wfc
201.6 kB
ld14ps.wfc
176.5 kB
test_config.in
361 Bytes
test_config.out
26.5 kB
dlog.ps
60.6 kB
gen.in
440 Bytes
gen.out
10.0 kB
ld1.dlog
48.7 kB
ld1.pwe
48.7 kB
ld1.test
353 Bytes
ld1.wfc
201.6 kB
ld1ps.dlog
48.7 kB
ld1ps.wfc
176.5 kB
plot_AEwfc.gnu
655 Bytes
plot_AEwfc_pds.gnu
492 Bytes
plot_PSwfc.gnu
691 Bytes
plot_dlog.gnu
497 Bytes
test.in
345 Bytes
test_PP
band
band_both_Cs_C
Atom_element
129 Bytes
Atom_position
3.3 kB
Band_window_out
14.2 kB
Cal_scf_nscf_bands_dos
2.2 kB
PATH_band
239 Bytes
Sort_band_window
3.6 kB
Sort_plotband_and_copy
558 Bytes
afterchange_position_atom
3.1 kB
bands.dat
388.7 kB
bands.in
66 Bytes
bands.out
1.3 kB
bands.ps
249.4 kB
bands.xmgr
87.0 kB
bands_narrow.ps
125.9 kB
nscf_bands.in
4.0 kB
nscf_bands.out
11.5 kB
pbs_QE_scf_nscf_bands
1.5 kB
pbs_QE_scf_nscf_bands_fix
1.3 kB
plotband.in
53 Bytes
prepare_for_A15
bands.in
66 Bytes
nscf_bands.in
4.0 kB
scf.in
3.8 kB
scf.in
3.8 kB
scf.out
40.1 kB
band_both_Cs_C_relaxed
Atom_element
129 Bytes
Atom_position
3.3 kB
Band_window_out
14.2 kB
Cal_scf_nscf_bands_dos
2.2 kB
PATH_band
239 Bytes
Sort_band_window
3.6 kB
Sort_plotband_and_copy
558 Bytes
afterchange_position_atom
3.1 kB
bands.dat
388.7 kB
bands.in
66 Bytes
bands.out
1.3 kB
nscf_bands.in
4.0 kB
nscf_bands.out
11.5 kB
pbs_QE_scf_nscf_bands
1.5 kB
pbs_QE_scf_nscf_bands_fix
1.3 kB
scf.in
3.8 kB
scf.out
40.1 kB
band_general_LDA
Atom_element
129 Bytes
Atom_position
3.3 kB
Band_window_out
14.7 kB
Cal_scf_nscf_bands_dos
2.2 kB
PATH_band
239 Bytes
Sort_band_window
3.5 kB
Sort_plotband_and_copy
558 Bytes
afterchange_position_atom
3.1 kB
bands.dat
362.3 kB
bands.dat.gnu
907.5 kB
bands.in
66 Bytes
bands.out
1.7 kB
nscf_bands.in
4.0 kB
nscf_bands.out
11.7 kB
pbs_QE_scf_nscf_bands
1.5 kB
pbs_QE_scf_nscf_bands_NODE
1.1 kB
pbs_QE_scf_nscf_bands_fix
1.3 kB
scf.in
3.8 kB
scf.out
39.1 kB
compare
Band_window_out_both
14.7 kB
Band_window_out_general
14.7 kB
TEST_Cs_PP_LDA.ps
47.0 kB
plot_gnu.in
1.8 kB
test_config.in
391 Bytes
LDA_Rb_4p6_5s0_4d0
.gen.in.swp
12.3 kB
AE.in
124 Bytes
AE.out
3.4 kB
AE_ld.in
224 Bytes
AE_ld.out
3.5 kB
AE_wfc.ps
39.2 kB
ECUT_test.in
355 Bytes
ECUT_test.out
6.8 kB
PS_wfc.ps
43.5 kB
Test_config
ld1.test
1.3 kB
ld11.wfc
196.4 kB
ld11ps.wfc
172.0 kB
ld12.wfc
196.4 kB
ld12ps.wfc
172.0 kB
ld13.wfc
196.4 kB
ld13ps.wfc
172.0 kB
ld14.wfc
196.4 kB
ld14ps.wfc
172.0 kB
test_config.in
359 Bytes
test_config.out
23.6 kB
dlog.ps
51.2 kB
gen.in
439 Bytes
gen.out
8.6 kB
ld1.dlog
48.7 kB
ld1.pwe
48.7 kB
ld1.test
353 Bytes
ld1.wfc
196.4 kB
ld1ps.dlog
48.7 kB
ld1ps.wfc
172.0 kB
plot_AEwfc.gnu
599 Bytes
plot_AEwfc_pds.gnu
492 Bytes
plot_PSwfc.gnu
597 Bytes
plot_dlog.gnu
720 Bytes
test.in
345 Bytes
test_PP
band
band_both_Rb_C
Atom_position
3.1 kB
Band_window_out
14.2 kB
Cal_scf_nscf_bands_dos
2.2 kB
Mid_out
0 Bytes
PATH_band
239 Bytes
Sort_band_window
3.6 kB
bands.dat
388.7 kB
bands.in
66 Bytes
bands.out
1.3 kB
nscf_bands.in
3.8 kB
nscf_bands.out
11.9 kB
pbs_QE_scf_nscf_bands
1.5 kB
pbs_QE_scf_nscf_bands_fix
1.3 kB
scf.in
3.6 kB
scf.out
124.4 kB
tmp1
44 Bytes
band_example
Atom_position
3.1 kB
Band_window_out
14.7 kB
Cal_scf_nscf_bands_dos
2.2 kB
PATH_band
239 Bytes
Sort_band_window
3.5 kB
Sort_plotband_and_copy
558 Bytes
bands.dat
362.3 kB
bands.in
66 Bytes
bands.out
1.4 kB
nscf_bands.in
3.8 kB
nscf_bands.out
12.3 kB
pbs_QE_scf_nscf_bands
1.5 kB
pbs_QE_scf_nscf_bands_fix
1.3 kB
scf.in
3.6 kB
scf.out
118.0 kB
band_general_PBE
Atom_position
3.1 kB
Band_window_out
14.7 kB
Cal_scf_nscf_bands_dos
2.2 kB
PATH_band
239 Bytes
Sort_band_window
3.5 kB
Sort_plotband_and_copy
558 Bytes
bands.dat
362.3 kB
bands.in
66 Bytes
bands.out
1.4 kB
nscf_bands.in
3.8 kB
nscf_bands.out
12.3 kB
pbs_QE_scf_nscf_bands
1.5 kB
pbs_QE_scf_nscf_bands_fix
1.3 kB
scf.in
3.6 kB
scf.out
118.0 kB
compare
Band_window_out_both
14.7 kB
Band_window_out_general
14.7 kB
TEST_Rb_PP_LDA.ps
47.1 kB
plot_gnu.in
1.8 kB
test_config.in
311 Bytes
PBE_C_2s2_2p2_norel
AE.in
111 Bytes
AE.out
2.0 kB
AE_ld.in
211 Bytes
AE_ld.out
2.1 kB
AE_wfc.ps
39.3 kB
PS_wfc.ps
53.0 kB
dlog.ps
50.0 kB
gen.in
380 Bytes
gen.out
5.2 kB
ld1.dlog
48.7 kB
ld1.pwe
48.7 kB
ld1.test
281 Bytes
ld1.wfc
87.0 kB
ld10.wfc
87.0 kB
ld10ps.wfc
108.5 kB
ld11.wfc
87.0 kB
ld11ps.wfc
108.5 kB
ld12.wfc
87.0 kB
ld12ps.wfc
108.5 kB
ld13.wfc
87.0 kB
ld13ps.wfc
108.5 kB
ld14.wfc
87.0 kB
ld14ps.wfc
108.5 kB
ld15.wfc
87.0 kB
ld15ps.wfc
108.5 kB
ld16.wfc
87.0 kB
ld16ps.wfc
108.5 kB
ld17.wfc
87.0 kB
ld17ps.wfc
108.5 kB
ld18.wfc
87.0 kB
ld18ps.wfc
108.5 kB
ld19.wfc
87.0 kB
ld19ps.wfc
108.5 kB
ld1ps.dlog
48.7 kB
ld1ps.wfc
108.5 kB
plot_AEwfc.gnu
489 Bytes
plot_PSwfc.gnu
517 Bytes
plot_dlog.gnu
558 Bytes
test.in
332 Bytes
test.out
4.5 kB
test_C
CO_relax
EPS
CO.wfc1
136.3 kB
scf.in
492 Bytes
scf.out
24.0 kB
Mine
CO.wfc1
136.3 kB
scf.in
488 Bytes
scf.out
24.2 kB
out
431 Bytes
Diamond_phGamma
EPS
Cg.dyn
3.6 kB
_ph0
carbon.phsave
control_ph.xml
1.2 kB
dynmat.1.0.xml
2.0 kB
dynmat.1.1.xml
2.0 kB
dynmat.1.2.xml
2.0 kB
patterns.1.xml
4.5 kB
status_run.xml
456 Bytes
tensors.xml
1.5 kB
carbon.wfc1
119.0 kB
dynmat.axsf
1.1 kB
dynmat.in
39 Bytes
dynmat.mold
684 Bytes
dynmat.out
1.5 kB
phGamma.in
153 Bytes
phGamma.out
13.1 kB
scf.in
466 Bytes
scf.out
10.9 kB
Mine
Cg.dyn
3.6 kB
_ph0
carbon.phsave
control_ph.xml
1.2 kB
dynmat.1.0.xml
2.0 kB
dynmat.1.1.xml
2.0 kB
dynmat.1.2.xml
2.0 kB
patterns.1.xml
4.5 kB
status_run.xml
456 Bytes
tensors.xml
1.5 kB
carbon.wfc1
119.0 kB
dynmat.axsf
1.1 kB
dynmat.in
39 Bytes
dynmat.mold
684 Bytes
dynmat.out
1.5 kB
phGamma.in
153 Bytes
phGamma.out
12.9 kB
scf.in
462 Bytes
scf.out
10.8 kB
out
1.2 kB
test_config.in
484 Bytes
test_config.out
38.1 kB
PBE_Cs_5p6_6s0_5d0
.gen.in.swp
12.3 kB
AE.in
125 Bytes
AE.out
4.2 kB
AE_ld.in
225 Bytes
AE_ld.out
4.2 kB
AE_wfc.ps
42.0 kB
ECUT_test.in
243 Bytes
ECUT_test.out
7.3 kB
PS_wfc.ps
77.7 kB
Test_config
ld1.test
1.3 kB
ld11.wfc
201.6 kB
ld11ps.wfc
176.5 kB
ld12.wfc
201.6 kB
ld12ps.wfc
176.5 kB
ld13.wfc
201.6 kB
ld13ps.wfc
176.5 kB
ld14.wfc
201.6 kB
ld14ps.wfc
176.5 kB
test_config.in
359 Bytes
test_config.out
26.5 kB
dlog.ps
60.8 kB
gen.in
442 Bytes
gen.out
10.0 kB
ld1.dlog
48.7 kB
ld1.pwe
48.7 kB
ld1.test
353 Bytes
ld1.wfc
201.6 kB
ld1ps.dlog
48.7 kB
ld1ps.wfc
176.5 kB
plot_AEwfc.gnu
655 Bytes
plot_AEwfc_pds.gnu
492 Bytes
plot_PSwfc.gnu
691 Bytes
plot_dlog.gnu
497 Bytes
test.in
345 Bytes
test_PP
band
band_both_Cs_C
Atom_element
129 Bytes
Atom_position
3.3 kB
Band_window_out
14.2 kB
Cal_scf_nscf_bands_dos
2.2 kB
PATH_band
239 Bytes
Sort_band_window
3.6 kB
Sort_plotband_and_copy
558 Bytes
afterchange_position_atom
3.1 kB
bands.dat
388.7 kB
bands.in
66 Bytes
bands.out
1.3 kB
bands.ps
1.4 MB
bands.xmgr
491.1 kB
nscf_bands.in
4.0 kB
nscf_bands.out
11.5 kB
pbs_QE_scf_nscf_bands
1.5 kB
pbs_QE_scf_nscf_bands_fix
1.3 kB
scf.in
3.8 kB
scf.out
40.1 kB
tmp1
44 Bytes
band_general_PBE
Atom_element
129 Bytes
Atom_position
3.3 kB
Band_Cs3_Glda.e94639
0 Bytes
Band_Cs3_Glda.o94639
26.7 kB
Band_window_out
14.7 kB
Cal_scf_nscf_bands_dos
2.2 kB
PATH_band
239 Bytes
Sort_band_window
3.5 kB
Sort_plotband_and_copy
558 Bytes
afterchange_position_atom
3.1 kB
bands.dat
362.3 kB
bands.in
66 Bytes
bands.out
1.3 kB
nscf_bands.in
4.0 kB
nscf_bands.out
11.6 kB
pbs_QE_scf_nscf_bands
1.5 kB
pbs_QE_scf_nscf_bands_fix
1.3 kB
scf.in
3.8 kB
scf.out
39.0 kB
compare
Band_window_out_both
14.7 kB
Band_window_out_general
14.7 kB
TEST_Cs_PP_PBE.ps
47.0 kB
plot_gnu.in
1.9 kB
test_config.in
391 Bytes
PBE_K_3p6_4s0_3d0_scalar
AE.in
120 Bytes
AE.out
2.8 kB
AE_ld.in
221 Bytes
AE_ld.out
2.8 kB
AE_wfc.ps
50.9 kB
AE_wfc_pds.ps
33.4 kB
PS_wfc.ps
72.4 kB
dlog.ps
55.1 kB
gen.in
430 Bytes
gen.out
7.3 kB
ld1.dlog
48.7 kB
ld1.pwe
48.7 kB
ld1.test
353 Bytes
ld1.wfc
187.7 kB
ld10.wfc
187.7 kB
ld10ps.wfc
164.4 kB
ld11.wfc
187.7 kB
ld11ps.wfc
164.4 kB
ld12.wfc
187.7 kB
ld12ps.wfc
164.4 kB
ld13.wfc
187.7 kB
ld13ps.wfc
164.4 kB
ld14.wfc
187.7 kB
ld14ps.wfc
164.4 kB
ld15.wfc
187.7 kB
ld15ps.wfc
164.4 kB
ld16.wfc
187.7 kB
ld16ps.wfc
164.4 kB
ld17.wfc
187.7 kB
ld17ps.wfc
164.4 kB
ld18.wfc
187.7 kB
ld18ps.wfc
164.4 kB
ld19.wfc
187.7 kB
ld19ps.wfc
164.4 kB
ld1ps.dlog
48.7 kB
ld1ps.wfc
164.4 kB
plot_AEwfc.gnu
650 Bytes
plot_AEwfc_pds.gnu
492 Bytes
plot_PSwfc.gnu
461 Bytes
plot_dlog.gnu
535 Bytes
test.in
352 Bytes
test.out
6.3 kB
test_config.in
432 Bytes
test_config.out
29.6 kB
PBE_Rb_4p6_5s0_4d0
AE.in
125 Bytes
AE.out
3.5 kB
AE_ld.in
225 Bytes
AE_ld.out
3.5 kB
AE_wfc.ps
46.1 kB
ECUT_test.in
357 Bytes
PS_wfc.ps
47.7 kB
Test_config
ld1.test
1.6 kB
ld11.wfc
196.4 kB
ld11ps.wfc
172.0 kB
ld12.wfc
196.4 kB
ld12ps.wfc
172.0 kB
ld13.wfc
196.4 kB
ld13ps.wfc
172.0 kB
ld14.wfc
196.4 kB
ld14ps.wfc
172.0 kB
ld15.wfc
196.4 kB
ld15ps.wfc
172.0 kB
test_config.in
385 Bytes
test_config.out
30.7 kB
dlog.ps
50.7 kB
gen.in
442 Bytes
gen.out
8.6 kB
ld1.dlog
48.7 kB
ld1.pwe
48.7 kB
ld1.test
353 Bytes
ld1.wfc
196.4 kB
ld1ps.dlog
48.7 kB
ld1ps.wfc
172.0 kB
plot_AEwfc.gnu
599 Bytes
plot_AEwfc_pds.gnu
492 Bytes
plot_PSwfc.gnu
669 Bytes
plot_dlog.gnu
781 Bytes
test.in
345 Bytes
test_PP
band
band_both_Rb_C
Atom_position
3.1 kB
Band_Rb3_Npbe_large.e97087
0 Bytes
Band_Rb3_Npbe_large.o97087
25.3 kB
Band_window_out
14.2 kB
Cal_scf_nscf_bands_dos
2.2 kB
PATH_band
239 Bytes
Sort_band_window
3.6 kB
bands.dat
388.7 kB
bands.in
66 Bytes
bands.out
1.3 kB
nscf_bands.in
3.8 kB
nscf_bands.out
13.4 kB
pbs_QE_scf_nscf_bands
1.5 kB
pbs_QE_scf_nscf_bands_fix
1.3 kB
scf.in
3.6 kB
scf.out
124.3 kB
band_general_PBE
Atom_position
3.1 kB
Band_window_out
14.7 kB
Cal_scf_nscf_bands_dos
2.2 kB
Mid_out
1 Byte
PATH_band
239 Bytes
Sort_band_window
3.5 kB
Sort_plotband_and_copy
558 Bytes
bands.dat
362.3 kB
bands.in
65 Bytes
bands.out
1.4 kB
nscf_bands.in
3.8 kB
nscf_bands.out
12.0 kB
pbs_QE_scf_nscf_bands
1.5 kB
pbs_QE_scf_nscf_bands_fix
1.3 kB
scf.in
3.6 kB
scf.out
118.1 kB
tmp1
44 Bytes
compare
Band_window_out_both
14.7 kB
Band_window_out_general
14.7 kB
TEST_Rb_PP_LDA.ps
47.1 kB
plot_gnu.in
2.1 kB
plot_gnu_lt.in
1.9 kB
relax_new_Rb
Rel_Rb3_Npbe.e94280
0 Bytes
Rel_Rb3_Npbe.o94280
5.7 kB
input_tmp.in
3.6 kB
pbs_QE_scf
1.1 kB
scf.in
3.6 kB
scf.out
1.4 MB
test_config.in
348 Bytes
test_config.out
22.4 kB
README.txt
1.0 kB
all_pseudos
C.pbe-mt.UPF
185.7 kB
C.pz-mt-norel.UPF
185.7 kB
Cs.pbe-mt_scalar_large.UPF
307.7 kB
Cs.pz-mt_scalar_large.UPF
307.7 kB
K.pbe-mt_scalar.UPF
286.9 kB
K.pz-mt.UPF
286.8 kB
Rb.pbe-mt_scalar_large.UPF
300.0 kB
Rb.pz-mt_scalar_large.UPF
300.0 kB
Phonon
A15
LDA
ENCUT_60_converged
Grid
C.pz-mt-norel.UPF
185.7 kB
Cal_QE_PhonDIS_split_grid_1_start_irr0_reduceMEM_parallel
4.5 kB
Collect_info_Phonon_GRID
1.0 kB
Cs.pz-mt_scalar_large.UPF
307.7 kB
Delete_GRID
530 Bytes
GRID_irreps
1.0
A15.dynG0
310 Bytes
A15.dynG1
7.0 MB
A15.dynG2
14.7 MB
A15.dynG3
14.7 MB
A15.dynG4
7.0 MB
C.pz-mt-norel.UPF
185.7 kB
Cs.pz-mt_scalar_large.UPF
307.7 kB
Cs3C60_A15.freq
664.2 kB
Cs3C60_A15.freq.gp
648.8 kB
Cs3C60_A15.ps
740.3 kB
Cs3C60_A15.xmgr
258.6 kB
Ldisp441.fc
40.2 MB
Zhishuo.stdout
902 Bytes
_ph0
A15.phsave.7z
26.8 MB
matdyn.in
351 Bytes
matdyn.modes
623.2 MB
matdyn.out
15.5 kB
pbs_QE_PhonDIS_GRID_NODE_DELETE_parallel
1.5 kB
pbs_QE_Sort_PhonDIS_GRID_NODE
246 Bytes
ph.in
258 Bytes
ph.out
2.0 kB
ph_0.in
235 Bytes
ph_0.out
2.0 kB
ph_total.in
231 Bytes
ph_total.out
244.7 kB
q2r.in
68 Bytes
q2r.out
1.5 kB
scf.in
6.8 kB
scf.out
46.4 kB
Optimized_structure
6.2 kB
Qdel
250 Bytes
Running
6.5 kB
Sort_PhonDIS_split_grid_1_start_irr0_reduceMEM
2.3 kB
Sort_queue
214 Bytes
Summary_q_irreps_info
44 Bytes
TEST_convergent
3.0 kB
matdyn.in
314 Bytes
pbs_PhonDIS_GRID_NODE_DELETE_fix
1.3 kB
pbs_QEHZS_PhonDIS_GRID_NODE_DELETE_parallel_fix
1.7 kB
pbs_QE_PhonDIS_GRID_NODE_DELETE_parallel_fix
1.4 kB
q24h
4.6 kB
q72h
6.4 kB
scf.out
544.1 kB
Relax
C.pz-mt-norel.UPF
185.7 kB
Cs.pz-mt_scalar_large.UPF
307.7 kB
Cs3C60_A15.bfgs
3.5 MB
Cs3C60_A15.md
9.2 kB
Cs3C60_A15.save
C.pz-mt-norel.UPF
185.7 kB
Cs.pz-mt_scalar_large.UPF
307.7 kB
K00001
eigenval.xml
15.3 kB
K00002
eigenval.xml
15.3 kB
K00003
eigenval.xml
15.3 kB
K00004
eigenval.xml
15.3 kB
charge-density.dat
13.8 MB
charge-density.old.dat
13.8 MB
data-file.xml
120.8 kB
pbs_QE_relax
885 Bytes
scf.in
8.6 kB
scf.out
641.5 kB
PBE
ENCUT_60_converged
Grid
C.pbe-mt.UPF
185.7 kB
Cal_QE_PhonDIS_split_grid_1_start_irr0_reduceMEM_parallel
4.5 kB
Collect_info_Phonon_GRID
1.0 kB
Cs.pbe-mt_scalar_large.UPF
307.7 kB
Delete_GRID
530 Bytes
GRID_irreps
1.0
A15.dynG0
310 Bytes
A15.dynG1
7.0 MB
A15.dynG2
14.7 MB
A15.dynG3
14.7 MB
A15.dynG4
7.0 MB
C.pbe-mt.UPF
185.7 kB
Cs.pbe-mt_scalar_large.UPF
307.7 kB
Cs3C60_A15.freq
664.2 kB
Cs3C60_A15.freq.gp
648.8 kB
Cs3C60_A15.ps
760.8 kB
Cs3C60_A15.xmgr
265.7 kB
Ldisp441.fc
40.2 MB
Zhishuo.stdout
882 Bytes
_ph0
A15.phsave.7z
26.8 MB
matdyn.in
351 Bytes
matdyn.modes
623.2 MB
matdyn.out
15.5 kB
pbs_QE_PhonDIS_GRID_NODE_DELETE_parallel
1.5 kB
pbs_QE_Sort_PhonDIS_GRID_NODE
244 Bytes
ph.in
258 Bytes
ph.out
2.0 kB
ph_0.in
235 Bytes
ph_0.out
2.0 kB
ph_total.in
231 Bytes
ph_total.out
244.7 kB
q2r.in
68 Bytes
q2r.out
1.5 kB
scf.in
6.8 kB
scf.out
45.5 kB
Optimized_structure
6.2 kB
Qdel
250 Bytes
Running
6.2 kB
Sort_PhonDIS_split_grid_1_start_irr0_reduceMEM
2.3 kB
Sort_queue
214 Bytes
Summary_q_irreps_info
44 Bytes
TEST_convergent
3.0 kB
matdyn.in
314 Bytes
pbs_PhonDIS_GRID_NODE_DELETE_fix
1.3 kB
pbs_QEHZS_PhonDIS_GRID_NODE_DELETE_parallel_fix
1.7 kB
pbs_QE_PhonDIS_GRID_NODE_DELETE_parallel_fix
1.4 kB
q24h
6.9 kB
q72h
8.8 kB
scf.out
88.7 kB
Cs3C60
LDA
ENCUT_60_converged
Grid
C.pz-mt-norel.UPF
185.7 kB
Cal_QE_PhonDIS_split_grid_1_start_irr0_reduceMEM_parallel
4.5 kB
Collect_info_Phonon_GRID
1.0 kB
Cs.pz-mt_scalar_large.UPF
307.7 kB
Delete_GRID
530 Bytes
GRID_irreps
1.0
C.pz-mt-norel.UPF
185.7 kB
Cal
77 Bytes
Cs.pz-mt_scalar_large.UPF
307.7 kB
Cs3C60.dynG0
237 Bytes
Cs3C60.dynG1
1.8 MB
Cs3C60.dynG2
4.6 MB
Cs3C60.dynG3
3.7 MB
Cs3C60.freq
335.7 kB
Cs3C60.freq.gp
325.6 kB
Cs3C60.ps
381.4 kB
Cs3C60.xmgr
132.9 kB
Ldisp441.fc
10.0 MB
Rb3C60.dynG0
237 Bytes
_ph0
Cs3C60.phsave.7z
5.1 MB
matdyn.in
347 Bytes
matdyn.modes
156.9 MB
matdyn.out
15.5 kB
pbs_QE_PhonDIS_GRID_NODE_DELETE_parallel
1.5 kB
ph.in
267 Bytes
ph_0.in
244 Bytes
ph_0.out
4.8 kB
ph_total.in
240 Bytes
ph_total.out
155.8 kB
q2r.in
71 Bytes
q2r.out
1.5 kB
scf.in
3.7 kB
scf.out
44.1 kB
Optimized_structure
3.1 kB
Qdel
250 Bytes
Sort_PhonDIS_split_grid_1_start_irr0_reduceMEM
1.9 kB
Sort_queue
214 Bytes
TEST_convergent
3.0 kB
matdyn.in
314 Bytes
pbs_PhonDIS_GRID_NODE_DELETE_fix
1.3 kB
pbs_QEHZS_PhonDIS_GRID_NODE_DELETE_parallel_fix
1.7 kB
pbs_QE_PhonDIS_GRID_NODE_DELETE_parallel_fix
1.4 kB
q24h
8.4 kB
q72h
9.0 kB
scf.out
511.5 kB
Relax
C.pz-mt-norel.UPF
185.7 kB
Cs.pz-mt_scalar_large.UPF
307.7 kB
Cs3C60.bfgs
878.4 kB
Cs3C60.md
4.6 kB
pbs_QE_relax
909 Bytes
scf.in
3.7 kB
scf.out
511.5 kB
student.1.stdout
884 Bytes
PBE
ENCUT_60_converged
Grid
C.pbe-mt.UPF
185.7 kB
Cal_QE_PhonDIS_split_grid_1_start_irr0_reduceMEM_parallel
4.5 kB
Collect_info_Phonon_GRID
1.0 kB
Cs.pbe-mt_scalar_large.UPF
307.7 kB
Delete_GRID
530 Bytes
GRID_irreps
1.0
C.pbe-mt.UPF
185.7 kB
Cs.pbe-mt_scalar_large.UPF
307.7 kB
Cs3C60.dynG0
237 Bytes
Cs3C60.dynG1
1.8 MB
Cs3C60.dynG2
4.6 MB
Cs3C60.dynG3
3.7 MB
Cs3C60.freq
335.7 kB
Cs3C60.freq.gp
325.6 kB
Cs3C60.ps
381.4 kB
Cs3C60.xmgr
132.9 kB
Ldisp441.fc
10.0 MB
Zhishuo.stdout
883 Bytes
_ph0
Cs3C60.phsave.7z
5.1 MB
matdyn.in
347 Bytes
matdyn.modes
156.9 MB
matdyn.out
15.5 kB
pbs_QE_PhonDIS_GRID_NODE_DELETE_parallel
1.5 kB
ph.in
267 Bytes
ph.out
4.8 kB
ph_0.in
244 Bytes
ph_0.out
4.8 kB
ph_total.in
240 Bytes
ph_total.out
155.8 kB
q2r.in
71 Bytes
q2r.out
1.5 kB
scf.in
3.7 kB
scf.out
43.7 kB
Optimized_structure
3.1 kB
Qdel
250 Bytes
Sort_PhonDIS_split_grid_1_start_irr0_reduceMEM
1.9 kB
Sort_queue
214 Bytes
TEST_convergent
3.0 kB
matdyn.in
314 Bytes
pbs_PhonDIS_GRID_NODE_DELETE_fix
1.3 kB
pbs_QEHZS_PhonDIS_GRID_NODE_DELETE_parallel_fix
1.7 kB
pbs_QE_PhonDIS_GRID_NODE_DELETE_parallel_fix
1.4 kB
q24h
9.0 kB
q72h
8.5 kB
scf.out
660.4 kB
Relax
C.pbe-mt.UPF
185.7 kB
Cs.pbe-mt_scalar_large.UPF
307.7 kB
Cs3C60.bfgs
878.4 kB
Cs3C60.md
4.6 kB
pbs_QE_relax
905 Bytes
scf.in
3.8 kB
scf.out
660.4 kB
student.1.stdout
900 Bytes
K3C60
LDA
LDA_Cnorel_KnorelENCUT_50_converged
Grid
C.pz-mt-norel.UPF
185.7 kB
Cal_QE_PhonDIS_split_grid_1_start_irr0_reduceMEM_parallel
4.5 kB
Collect_info_Phonon_GRID
1.0 kB
Delete_GRID
530 Bytes
GRID_irreps
1.0
C.pz-mt-norel.UPF
185.7 kB
Cal
316 Bytes
Cs3C60.dynG0
237 Bytes
K.pz-mt.UPF
286.8 kB
K3C60.dynG0
237 Bytes
K3C60.dynG1
1.8 MB
K3C60.dynG2
4.6 MB
K3C60.dynG3
3.7 MB
K3C60.freq
335.7 kB
K3C60.freq.gp
325.6 kB
K3C60.ps
330.1 kB
K3C60.xmgr
114.9 kB
Ldisp441.fc
10.0 MB
Zhishuo.stdout
1.1 kB
_ph0
K3C60.phsave.7z
5.1 MB
matdyn.in
341 Bytes
matdyn.modes
156.9 MB
matdyn.out
15.5 kB
pbs_QE_PhonDIS_GRID_NODE_DELETE_parallel
1.8 kB
ph.in
260 Bytes
ph.out
4.8 kB
ph_0.in
237 Bytes
ph_0.out
4.8 kB
ph_total.in
232 Bytes
ph_total.out
155.7 kB
q2r.in
70 Bytes
q2r.out
1.5 kB
scf.in
3.7 kB
scf.out
43.7 kB
1.0_dos
C.pz-mt-norel.UPF
185.7 kB
Cal
316 Bytes
Cs3C60.dynG0
237 Bytes
K.pz-mt.UPF
286.8 kB
K3C60.dynG0
237 Bytes
K3C60.dynG1
1.8 MB
K3C60.dynG2
4.6 MB
K3C60.dynG3
3.7 MB
K3C60.freq
335.7 kB
K3C60.freq.gp
325.6 kB
K3C60.ps
330.1 kB
K3C60.xmgr
114.9 kB
Ldisp441.fc
10.0 MB
Zhishuo.stdout
1.1 kB
matdyn.dos
3.8 MB
matdyn.freq
5.9 kB
matdyn.freq.gp
5.7 kB
matdyn.in
369 Bytes
matdyn.modes
2.8 MB
matdyn.out
15.5 kB
pbs_QE_PhonDIS_GRID_NODE_DELETE_parallel
1.8 kB
ph.in
260 Bytes
ph.out
4.8 kB
ph_0.in
237 Bytes
ph_0.out
4.8 kB
ph_total.in
232 Bytes
ph_total.out
155.7 kB
q2r.in
70 Bytes
q2r.out
1.5 kB
scf.in
3.7 kB
scf.out
43.7 kB
K.pz-mt.UPF
286.8 kB
Optimized_structure
3.1 kB
Qdel
250 Bytes
Sort_PhonDIS_split_grid_1_start_irr0_reduceMEM
1.8 kB
Sort_queue
214 Bytes
TEST_convergent
3.0 kB
matdyn.in
314 Bytes
pbs_PhonDIS_GRID_NODE_DELETE_fix
1.3 kB
pbs_QEHZS_PhonDIS_GRID_NODE_DELETE_parallel_fix
1.7 kB
pbs_QE_PhonDIS_GRID_NODE_DELETE_parallel_fix
1.4 kB
q24h
9.0 kB
q72h
5.8 kB
scf.out
50.2 kB
Relax
C.pz-mt-norel.UPF
185.7 kB
K.pz-mt.UPF
286.8 kB
K3C60.bfgs
878.4 kB
K3C60.md
4.6 kB
haha
2.4 kB
pbs_QE_pscf+phdisp
1.2 kB
scf.in
3.7 kB
scf.out
50.2 kB
student.8.stdout
1.0 kB
PBE
ENCUT_60_converged_Kscalar
Grid
C.pbe-mt.UPF
185.7 kB