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Commit 24ac1b5a authored by Andrew Emerson's avatar Andrew Emerson
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QE water test case

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quantum_espresso/test_cases/scalable/H.fpmd.UPF 0 → 100644
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quantum_espresso/test_cases/scalable/O.BLYP.UPF 0 → 100644
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quantum_espresso/test_cases/scalable/h2o.in 0 → 100644
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&CONTROL
title = ' Water 64 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'
outdir = './Pippo'
pseudo_dir = './'
wf_collect = .false.
/
&SYSTEM
ibrav = 14,
celldm(1) = 18.65,
celldm(2) = 1.0,
celldm(3) = 2.0,
celldm(4) = 0.0,
celldm(5) = 0.0,
celldm(6) = 0.0,
nat = 192,
ntyp = 2,
ecutwfc = 80.0,
ecfixed = 70.0,
qcutz = 70.0,
q2sigma = 5.0,
nr1b= 10, nr2b = 10, nr3b = 10,
/
&ELECTRONS
emass = 400.d0,
emass_cutoff = 2.5d0,
orthogonalization = 'ortho',
ortho_eps = 5.d-8,
ortho_max = 100,
electron_dynamics = 'damp', ! 'damp',
electron_damping = 0.2,
/
&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
H 1.0079d0 H.fpmd.UPF
ATOMIC_POSITIONS (crystal)
O 0.3342 0.3858 0.0851
O 0.6681 0.0772 0.0498
O 0.4894 0.2752 0.4832
O 0.8374 0.0165 0.4442
O 0.4164 0.1406 0.2687
O 0.9200 0.2746 0.3740
O 0.9298 0.6759 0.0273
O 0.5197 0.5773 0.1235
O 0.8453 0.2308 0.1265
O 0.7080 0.4512 0.0551
O 0.6297 0.6739 0.2349
O 0.6889 0.4428 0.4050
O 0.9273 0.8859 0.1374
O 0.7260 0.9572 0.2257
O 0.9539 0.6297 0.3152
O 0.0634 0.4197 0.1333
O 0.0088 0.1409 0.2536
O 0.8042 0.4375 0.2471
O 0.6981 0.1893 0.2917
O 0.2908 0.5198 0.2617
O 0.1835 0.3971 0.3904
O 0.2450 0.2024 0.1737
O 0.3062 0.1574 0.3997
O 0.4465 0.8389 0.1080
O 0.1931 0.5738 0.0024
O 0.1879 0.9665 0.0950
O 0.0876 0.6667 0.2042
O 0.2637 0.7476 0.3940
O 0.5203 0.6329 0.3607
O 0.3714 0.8763 0.2450
O 0.7915 0.8290 0.3527
O 0.1436 0.9899 0.4648
O 0.3342 0.3858 0.5851
O 0.6681 0.0772 0.5498
O 0.4894 0.2752 0.9832
O 0.8374 0.0165 0.9442
O 0.4164 0.1406 0.7687
O 0.9200 0.2746 0.8740
O 0.9298 0.6759 0.5273
O 0.5197 0.5773 0.6235
O 0.8453 0.2308 0.6265
O 0.7080 0.4512 0.5551
O 0.6297 0.6739 0.7349
O 0.6889 0.4428 0.9050
O 0.9273 0.8859 0.6374
O 0.7260 0.9572 0.7257
O 0.9539 0.6297 0.8152
O 0.0634 0.4197 0.6333
O 0.0088 0.1409 0.7536
O 0.8042 0.4375 0.7471
O 0.6981 0.1893 0.7917
O 0.2908 0.5198 0.7617
O 0.1835 0.3971 0.8904
O 0.2450 0.2024 0.6737
O 0.3062 0.1574 0.8997
O 0.4465 0.8389 0.6080
O 0.1931 0.5738 0.5024
O 0.1879 0.9665 0.5950
O 0.0876 0.6667 0.7042
O 0.2637 0.7476 0.8940
O 0.5203 0.6329 0.8607
O 0.3714 0.8763 0.7450
O 0.7915 0.8290 0.8527
O 0.1436 0.9899 0.9648
H 0.3742 0.3360 0.0464
H 0.3150 0.3226 0.1236
H 0.9405 0.1804 0.2258
H 0.6062 0.0086 0.0686
H 0.7231 0.0354 0.0132
H 0.5460 0.2002 0.4942
H 0.5502 0.3269 0.4515
H 0.8537 0.1049 0.4240
H 0.4251 0.0432 0.2605
H 0.3722 0.1543 0.3137
H 0.7041 0.0486 0.2455
H 0.9378 0.2191 0.3310
H 0.9083 0.7339 0.0657
H 0.5940 0.5403 0.0959
H 0.4413 0.5140 0.1152
H 0.7975 0.1623 0.0969
H 0.9351 0.2490 0.1085
H 0.7495 0.3794 0.0882
H 0.7769 0.5261 0.0474
H 0.7242 0.6488 0.2257
H 0.5812 0.6156 0.2016
H 0.7610 0.3991 0.3793
H 0.7253 0.4549 0.4506
H 0.9805 0.8118 0.1579
H 0.8774 0.9234 0.1754
H 0.8266 0.9432 0.4093
H 0.6439 0.9054 0.2329
H 0.9099 0.7082 0.3370
H 0.1146 0.3475 0.1565
H 0.1177 0.4592 0.0968
H 0.0984 0.1864 0.2470
H 0.8732 0.4903 0.2716
H 0.8466 0.4047 0.2052
H 0.5983 0.1849 0.2879
H 0.7255 0.2866 0.2809
H 0.2468 0.6010 0.2474
H 0.3655 0.5512 0.2883
H 0.2218 0.4478 0.3492
H 0.2272 0.3027 0.3868
H 0.0089 0.3172 0.3875
H 0.3206 0.1756 0.2063
H 0.2308 0.1250 0.1400
H 0.2420 0.1027 0.4275
H 0.3752 0.1963 0.4351
H 0.3477 0.8559 0.0950
H 0.4738 0.7418 0.1051
H 0.0297 0.6626 0.0302
H 0.2668 0.5360 0.0300
H 0.1691 0.9883 0.0479
H 0.0952 0.9378 0.1119
H 0.0161 0.6488 0.2384
H 0.0940 0.5739 0.1865
H 0.2728 0.6995 0.4381
H 0.3551 0.7479 0.3759
H 0.5812 0.5576 0.3790
H 0.5605 0.6617 0.3175
H 0.1741 0.5139 0.4642
H 0.3026 0.8058 0.2542
H 0.4067 0.8573 0.1970
H 0.7040 0.7965 0.3683
H 0.7716 0.8608 0.3049
H 0.0148 0.6043 0.3532
H 0.1834 0.9112 0.4331
H 0.0492 0.9894 0.4603
H 0.3742 0.3360 0.5464
H 0.3150 0.3226 0.6236
H 0.9405 0.1804 0.7258
H 0.6062 0.0086 0.5686
H 0.7231 0.0354 0.5132
H 0.5460 0.2002 0.9942
H 0.5502 0.3269 0.9515
H 0.8537 0.1049 0.9240
H 0.4251 0.0432 0.7605
H 0.3722 0.1543 0.8137
H 0.7041 0.0486 0.7455
H 0.9378 0.2191 0.8310
H 0.9083 0.7339 0.5657
H 0.5940 0.5403 0.5959
H 0.4413 0.5140 0.6152
H 0.7975 0.1623 0.5969
H 0.9351 0.2490 0.6085
H 0.7495 0.3794 0.5882
H 0.7769 0.5261 0.5474
H 0.7242 0.6488 0.7257
H 0.5812 0.6156 0.7016
H 0.7610 0.3991 0.8793
H 0.7253 0.4549 0.9506
H 0.9805 0.8118 0.6579
H 0.8774 0.9234 0.6754
H 0.8266 0.9432 0.9093
H 0.6439 0.9054 0.7329
H 0.9099 0.7082 0.8370
H 0.1146 0.3475 0.6565
H 0.1177 0.4592 0.5968
H 0.0984 0.1864 0.7470
H 0.8732 0.4903 0.7716
H 0.8466 0.4047 0.7052
H 0.5983 0.1849 0.7879
H 0.7255 0.2866 0.7809
H 0.2468 0.6010 0.7474
H 0.3655 0.5512 0.7883
H 0.2218 0.4478 0.8492
H 0.2272 0.3027 0.8868
H 0.0089 0.3172 0.8875
H 0.3206 0.1756 0.7063
H 0.2308 0.1250 0.6400
H 0.2420 0.1027 0.9275
H 0.3752 0.1963 0.9351
H 0.3477 0.8559 0.5950
H 0.4738 0.7418 0.6051
H 0.0297 0.6626 0.5302
H 0.2668 0.5360 0.5300
H 0.1691 0.9883 0.5479
H 0.0952 0.9378 0.6119
H 0.0161 0.6488 0.7384
H 0.0940 0.5739 0.6865
H 0.2728 0.6995 0.9381
H 0.3551 0.7479 0.8759
H 0.5812 0.5576 0.8790
H 0.5605 0.6617 0.8175
H 0.1741 0.5139 0.9642
H 0.3026 0.8058 0.7542
H 0.4067 0.8573 0.6970
H 0.7040 0.7965 0.8683
H 0.7716 0.8608 0.8049
H 0.0148 0.6043 0.8532
H 0.1834 0.9112 0.9331
H 0.0492 0.9894 0.9603
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