diff --git a/QA/BAND-B/band9a.nw b/QA/BAND-B/band9a.nw new file mode 100644 index 00000000..ba7ed22e --- /dev/null +++ b/QA/BAND-B/band9a.nw @@ -0,0 +1,45 @@ +title "swnc: e theory=band xc=pbe formula=Cu4 charge=0 mult=1" +#machinejob:expert + +echo + +start band-pbe-B2-mylabel + +permanent_dir ./permt +scratch_dir ./permt + +memory 1900 mb + +charge 0 + +geometry noautoz nocenter noautosym +system crystal cartesian + lattice_vectors + 10.00000 0.000000 0.000000 + 0.000000 10.00000 0.000000 + 0.000000 0.000000 10.00000 +end + +B 0.000000 0.000000 0.000000 +B 0.000000 0.00000 2.500000 +end + +nwpw + ### pseudopotential block begin ### + ### pseudopotential block end ### + cutoff 30.0 + mult 1 + xc lda + + steepest_descent + loop 100 10 + tolerances 1.0e-9 1.0e-9 + end + loop 1 1000 + tolerances 1.0e-8 1.0e-8 + #vectors input band-pbe-B2-mylabel.movecs output junk.elc + vectors input junk.elc output junk.elc + +end +task band energy + diff --git a/QA/BAND-B/band9b.nw b/QA/BAND-B/band9b.nw new file mode 100644 index 00000000..d191c6e9 --- /dev/null +++ b/QA/BAND-B/band9b.nw @@ -0,0 +1,47 @@ +title "swnc: e theory=band xc=pbe formula=Cu4 charge=0 mult=1" +#machinejob:expert + +echo + +start band-pbe-B2-mylabel + +permanent_dir ./permt +scratch_dir ./permt + +memory 1900 mb + +charge 0 + +geometry noautoz nocenter noautosym +system crystal cartesian + lattice_vectors + 10.00000 0.000000 0.000000 + 0.000000 10.00000 0.000000 + 0.000000 0.000000 10.00000 +end + +B 0.000000 0.000000 0.000000 +B 0.000000 0.00000 2.500000 +end + +nwpw + ### pseudopotential block begin ### + ### pseudopotential block end ### + cutoff 30.0 + mult 1 + xc lda + + steepest_descent + loop 100 10 + tolerances 1.0e-9 1.0e-9 + end + loop 1 1000 + tolerances 1.0e-8 1.0e-8 + #vectors input band-pbe-B2-mylabel.movecs output junk.elc + vectors input junk.elc output junk.elc + + monkhorst-pack 2 1 1 + +end +task band energy + diff --git a/QA/BAND-B/band9c.nw b/QA/BAND-B/band9c.nw new file mode 100644 index 00000000..a164327c --- /dev/null +++ b/QA/BAND-B/band9c.nw @@ -0,0 +1,47 @@ +title "swnc: e theory=band xc=pbe formula=Cu4 charge=0 mult=1" +#machinejob:expert + +echo + +start band-pbe-B2-mylabel + +permanent_dir ./permt +scratch_dir ./permt + +memory 1900 mb + +charge 0 + +geometry noautoz nocenter noautosym +system crystal cartesian + lattice_vectors + 10.00000 0.000000 0.000000 + 0.000000 10.00000 0.000000 + 0.000000 0.000000 10.00000 +end + +B 0.000000 0.000000 0.000000 +B 0.000000 0.00000 2.500000 +end + +nwpw + ### pseudopotential block begin ### + ### pseudopotential block end ### + cutoff 30.0 + mult 1 + xc lda + + steepest_descent + loop 100 10 + tolerances 1.0e-9 1.0e-9 + end + loop 10 1000 + tolerances 1.0e-8 1.0e-8 + #vectors input band-pbe-B2-mylabel.movecs output junk.elc + vectors input junk.elc output junk.elc + + monkhorst-pack 2 2 1 + +end +task band energy + diff --git a/QA/BAND-B/band9d.nw b/QA/BAND-B/band9d.nw new file mode 100644 index 00000000..94207d20 --- /dev/null +++ b/QA/BAND-B/band9d.nw @@ -0,0 +1,47 @@ +title "swnc: e theory=band xc=pbe formula=Cu4 charge=0 mult=1" +#machinejob:expert + +echo + +start band-pbe-B2-mylabel + +permanent_dir ./permt +scratch_dir ./permt + +memory 1900 mb + +charge 0 + +geometry noautoz nocenter noautosym +system crystal cartesian + lattice_vectors + 10.00000 0.000000 0.000000 + 0.000000 10.00000 0.000000 + 0.000000 0.000000 10.00000 +end + +B 0.000000 0.000000 0.000000 +B 0.000000 0.00000 2.500000 +end + +nwpw + ### pseudopotential block begin ### + ### pseudopotential block end ### + cutoff 30.0 + mult 1 + xc lda + + steepest_descent + loop 100 10 + tolerances 1.0e-9 1.0e-9 + end + loop 10 1000 + tolerances 1.0e-8 1.0e-8 + #vectors input band-pbe-B2-mylabel.movecs output junk.elc + vectors input junk.elc output junk.elc + + monkhorst-pack 3 3 1 + +end +task band energy +