Hi all,
I am having a trouble with pspw. Help would be greatly appreciated.
My output is ending with the following error :
================ PSPW input data ===================
pseudopotential is not correctly formatted:O.vpp
------------------------------------------------------------------------
kbppv3d:out of heap memory 0
My input is
echo
start Ceria
memory global 2000 mb stack 1000 mb heap 1000 mb
title "Ceria"
PSPW
SIMULATION_CELL
cell_name: ceria
boundry_conditions: periodic
lattice
lat_a 13.715
lat_b 13.715
lat_c 13.715
alpha 60
beta 60
gamma 60
end
ngrid: 16 8 8
END
END
geometry units angstroms print xyz autosym
system crystal
lat_a 13.715
lat_b 13.715
lat_c 13.715
alpha 60
beta 60
gamma 60
end
O 18.25822 10.08391 3.33457
O 21.55281 13.43271 9.37541
O 19.90552 11.75831 6.35499
O 13.67872 4.03559 4.33803
O 12.11492 4.88127 2.29857
O 16.97331 7.38439 10.37887
O 15.32602 5.70999 7.35844
O 17.61577 8.73414 6.85671
O 15.40951 8.23007 8.33943
O 15.96848 7.05975 3.83630
Ce 16.33144 8.99467 2.56571
Ce 14.04171 5.97050 3.06744
Ce 15.68900 7.64492 6.08786
O 13.84570 9.07574 6.29997
O 12.19842 7.40135 3.27954
O 14.48815 10.42550 2.77781
O 14.40467 7.90542 1.79685
O 12.28190 9.92142 4.26051
O 16.05197 9.57983 4.81726
O 13.76222 6.55566 5.31900
Ce 12.56138 9.33626 2.00895
O 10.71810 10.76710 2.22107
O 10.63461 8.24702 1.24009
O 19.26307 10.40855 9.87714
Ce 19.62605 12.34346 8.60655
Ce 17.33628 9.31931 9.10828
O 15.49299 10.75014 9.32040
O 17.78275 13.77430 8.81867
O 17.69926 11.25423 7.83770
Ce 17.97875 10.66907 5.58613
O 16.13545 12.09991 5.79824
Ce 14.20868 11.01066 5.02937
Ce 15.85596 12.68506 8.04981
O 14.01268 14.11589 8.26190
O 12.36537 12.44150 5.24148
O 13.92918 11.59582 7.28094
Ce 11.75196 2.94635 3.56917
O 9.90866 4.37719 3.78128
O 9.82517 1.85710 2.80031
O 7.70240 3.87310 5.26398
O 11.47247 3.53151 5.82072
Ce 7.98188 3.28795 3.01241
O 6.13858 4.71879 3.22452
O 4.57479 5.56445 1.18508
O 8.34485 5.22286 1.74182
O 6.05511 2.19870 2.24355
Ce 15.04652 6.29515 9.61001
O 13.20324 7.72599 9.82212
O 13.11975 5.20591 8.84115
Ce 13.39924 4.62075 6.58958
O 11.55597 6.05158 6.80169
Ce 11.91893 7.98650 5.53110
Ce 9.62918 4.96234 6.03283
Ce 11.27647 6.63674 9.05326
O 9.43318 8.06758 9.26537
O 7.78588 6.39318 6.24493
O 10.07563 9.41733 5.74321
O 9.99215 6.89725 4.76224
O 7.86937 8.91325 7.22591
O 11.63944 8.57166 7.78267
O 9.34970 5.54750 8.28439
Ce 10.27164 6.31210 2.51068
O 8.42834 7.74293 2.72279
Ce 8.79132 9.67785 1.45220
Ce 6.50157 6.65369 1.95394
Ce 8.14887 8.32809 4.97435
O 6.86455 8.58861 0.68335
O 8.51184 10.26300 3.70377
O 6.22208 7.23885 4.20548
Ce 13.56622 9.66091 8.55153
O 11.72293 11.09174 8.76364
Ce 12.08590 13.02665 7.49304
Ce 9.79614 10.00250 7.99477
O 10.15913 11.93741 6.72419
Ce 10.43861 11.35225 4.47262
Ce 4.21182 3.62955 2.45565
O 2.28505 2.54029 1.68680
O 3.93233 4.21470 4.70722
Ce 7.50640 6.97833 8.49650
O 5.57963 5.88910 7.72764
Ce 5.85911 5.30393 5.47608
end
- Generate a Pseudopotential for Oxygen *********************
pspw
PSP_GENERATOR
pseudopotential_filename: O.psp # O.psp is the name of the datafile
# generated
element: O # label used for the oxygen atom
charge: 8.0d0 # nuclear charge of oxygen atom
mass_number: 16.0d0 # mass (a.u.) of oxygen atom
solver_type: pauli # Pauli or Schrodinger op
pseudopotential_type: hamann # Hamann and Troullier-Martins options
#exchange_type: pbe96 # dirac and pbe96 options
#correlation_type: pbe96 # vosko and pbe96 options
atomic_filling: 1 2 # Ncore and Nvalence states
1 s 2.0d0 # core state 1s^2
2 s 2.0d0 # valence state 2s^2
2 p 4.0d0 # valence state 2p^2
cutoff: 3 # number of cutoff values
s 0.70d0 # cutoff value for Vs
p 0.70d0 # cutoff value for Vp
d 0.70d0 # cutoff value for Vd
END
end
task pspw psp_generator
- Generate a Pseudopotential for Cerium *********************
PSPW
PSP_GENERATOR
pseudopotential_filename: Ce.psp # Ce.psp is the name of the datafile
# generated
element: Ce # label used for the Cerium atom
charge: 58.0d0 # nuclear charge of Cerium atom
mass_number: 140.0d0 # mass (a.u.) of Cerium atom
solver_type: pauli # Pauli or Schrodinger op
pseudopotential_type: hamann # Hamann and Troullier-Martins options
#exchange_type: pbe96 # dirac and pbe96 options
#correlation_type: pbe96 # vosko and pbe96 options
atomic_filling: 11 3 # Ncore and Nvalence states
1 s 2.0d0 # core state 1s^2
2 s 2.0d0 # valence state 2s^2
2 p 6.0d0 # valence state 2p^2
3 s 2.0d0
3 p 6.0d0
3 d 10.0d0
4 s 2.0d0
4 p 6.0d0
4 d 10.0d0
5 s 2.0d0
5 p 6.0d0
5 d 1.0d0
6 s 2.0d0
4 f 1.0d0
#cutoff: 3 # number of cutoff values
# s 0.70d0 # cutoff value for Vs
# p 0.70d0 # cutoff value for Vp
# d 0.70d0 # cutoff value for Vd
END
end
task pspw psp_generator
- Generate a Formmatted pseudopotential for Cerium and Oxygen****
PSPW
PSP_FORMATTER
cell_name: ceria
psp_filename: Ce.psp
formatted_filename: Ce.Ceria.vpp
END
END
task pspw psp_formatter
PSPW
PSP_FORMATTER
cell_name: ceria
psp_filename: O.psp
formatted_filename: O.Ceria.vpp
END
END
task pspw psp_formatter
PSPW
STEEPEST_DESCENT
geometry_optimize
cell_name: Ceria
formatted_filename: Ce.Ceria.vpp
formatted_filename: O.Ceria.vpp
fake_mass: 400000.0d0
time_step: 5.8d0
loop: 10 10
tolerances: 1.0d-9 1.0d-9 1.0d-4
#exchange_correlation: pbe96
#ewald_ncut: 8
energy_cutoff: 300.0d0
wavefunction_cutoff: 30.0d0
END
END
task pspw steepest_descent
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