ehermes

#!/usr/bin/env bash

NIMAGES=8
#NNODES=8

WD=`pwd`

while [ $# -gt 0 ]
do
    case "$1" in 

ehermes

"""
This module finds the Niggli cell representation of a given unit cell.
The Niggli cell is a uniquely-defined maximally-reduced unit cell.
Relevant citations are

Niggli, P. "Krystallographische und strukturtheoretische Grundbegriffe.
Handbuch der Experimentalphysik", 1928, Vol. 7, Part 1, 108-176.

Krivy, I. and Gruber, B., "A Unified Algorithm for Determining the 
Reduced (Niggli) Cell", Acta Cryst. 1976, A32, 297-298.

ehermes

from gpaw.atom.generator2 import main as Gen

setup_Pd_fch = Gen(argv=[
    '-f', 'PBE',
    '-w',
    '-s',
    'Pd',
    '-t', 'fch3d',
    '-r', '2.3,2.5,2.2',
    '-e', '11',

ehermes

from gpaw.atom.generator2 import main as Gen

setup_Pd_fch = Gen(argv=[
    '-f', 'PBE',
    '-w',
    '-s',
    'Pd',
    '-t', 'fch3d',
    '-r', '2.3,2.5,2.2',
    '-e', '11',

ehermes

Z:               46
Name:            Palladium
Symbol:          Pd
XC-functional:   PBE
Equation:        Schrödinger
Grid points:     2000 (0.00000, 0.00015, 0.00031, ..., 44.139, 47.558)
Exponents:       50 (0.010, 0.014, ..., 76055.183, 105800.000)
Basis functions: 37, 41, 44 (s, p, d)

Solving non-relativistic Schrödinger equation using Gaussian basis-set:

ehermes

Z:               46
Name:            Palladium
Symbol:          Pd
XC-functional:   PBE
Equation:        Schrödinger
Grid points:     2000 (0.00000, 0.00015, 0.00031, ..., 44.139, 47.558)
Exponents:       50 (0.010, 0.014, ..., 76055.183, 105800.000)
Basis functions: 37, 41, 44 (s, p, d)

Solving non-relativistic Schrödinger equation using Gaussian basis-set:

ehermes

Z:               46
Name:            Palladium
Symbol:          Pd
XC-functional:   PBE
Equation:        Schrödinger
Grid points:     2000 (0.00000, 0.00015, 0.00031, ..., 44.139, 47.558)
Exponents:       50 (0.010, 0.014, ..., 76055.183, 105800.000)
Basis functions: 37, 41, 44 (s, p, d)

Solving non-relativistic Schrödinger equation using Gaussian basis-set:

ehermes

Z:               46
Name:            Palladium
Symbol:          Pd
XC-functional:   PBE
Equation:        Schrödinger
Grid points:     2000 (0.00000, 0.00015, 0.00031, ..., 44.139, 47.558)
Exponents:       50 (0.010, 0.014, ..., 76055.183, 105800.000)
Basis functions: 37, 41, 44 (s, p, d)

Solving non-relativistic Schrödinger equation using Gaussian basis-set:

ehermes

#!/usr/bin/env bash

OLD_DISPLAY=$DISPLAY
unset DISPLAY
shopreq

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    def isupdateneeded(self, T, V, A):
        needed = True
        while needed:
            if self.qtot is None:
                break
            if T is not None and T != self.T:
                break
            if V is not None and V != self.V:
                break
            if A is not None and A != self.A: