quantum-espresso/test-suite/pw_lattice-ibrav/lattice-ibrav4.in

#!/bin/sh

 &control
    calculation='scf',
 /
 &system    
    ibrav = 4, 
    celldm(1) =10.0, 
    celldm(3) = 2.0,
    nat=2, ntyp=1,
    nbnd = 4,
    ecutwfc = 25.0
 /
 &electrons conv_thr = 1.d-8
 /
ATOMIC_SPECIES
 H 1.0008   H.pz-vbc.UPF
ATOMIC_POSITIONS {angstrom}
 H  0.00 0.00 -0.35 
 H  0.00 0.00  0.35
K_POINTS {gamma}
Initial commit test-suite based on TESTCODE, v0.9.6. Pre-computed reference benchmarks, revision 11920. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11921 c92efa57-630b-4861-b058-cf58834340f0 2015-12-27 03:40:22 +08:00			`#!/bin/sh`

			`&control`
			`calculation='scf',`
			`/`
			`&system`
			`ibrav = 4,`
			`celldm(1) =10.0,`
			`celldm(3) = 2.0,`
			`nat=2, ntyp=1,`
Test of ibrav and lattices modified so that it can be run with linear-algebra parallelization on 4 processors 2018-06-15 20:12:25 +08:00			`nbnd = 4,`
Initial commit test-suite based on TESTCODE, v0.9.6. Pre-computed reference benchmarks, revision 11920. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11921 c92efa57-630b-4861-b058-cf58834340f0 2015-12-27 03:40:22 +08:00			`ecutwfc = 25.0`
			`/`
Tests updated with stricter convergence, in the hope of removing failures in eigenvalue tests due to numerical noise. Minor documentation update. 2019-01-19 16:41:21 +08:00			`&electrons conv_thr = 1.d-8`
Initial commit test-suite based on TESTCODE, v0.9.6. Pre-computed reference benchmarks, revision 11920. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11921 c92efa57-630b-4861-b058-cf58834340f0 2015-12-27 03:40:22 +08:00			`/`
			`ATOMIC_SPECIES`
			`H 1.0008 H.pz-vbc.UPF`
			`ATOMIC_POSITIONS {angstrom}`
			`H 0.00 0.00 -0.35`
			`H 0.00 0.00 0.35`
			`K_POINTS {gamma}`