diff --git a/src/aiida_quantumespresso/workflows/protocols/pw/base.yaml b/src/aiida_quantumespresso/workflows/protocols/pw/base.yaml index ac623747a..356f43d2b 100644 --- a/src/aiida_quantumespresso/workflows/protocols/pw/base.yaml +++ b/src/aiida_quantumespresso/workflows/protocols/pw/base.yaml @@ -24,7 +24,7 @@ default_inputs: nosym: False occupations: smearing smearing: cold - degauss: 0.01 + degauss: 0.02 ELECTRONS: electron_maxstep: 80 mixing_beta: 0.4 @@ -43,9 +43,11 @@ protocols: parameters: CONTROL: forc_conv_thr: 0.5e-4 + SYSTEM: + degauss: 0.0125 fast: description: 'Protocol to perform the computation at low precision at minimal computational cost for testing purposes.' - kpoints_distance: 0.50 + kpoints_distance: 0.30 meta_parameters: conv_thr_per_atom: 0.4e-9 etot_conv_thr_per_atom: 1.e-4 @@ -53,3 +55,5 @@ protocols: parameters: CONTROL: forc_conv_thr: 1.e-3 + SYSTEM: + degauss: 0.0275 diff --git a/tests/workflows/protocols/pw/test_bands/test_default.yml b/tests/workflows/protocols/pw/test_bands/test_default.yml index f1b73428b..7f23559a8 100644 --- a/tests/workflows/protocols/pw/test_bands/test_default.yml +++ b/tests/workflows/protocols/pw/test_bands/test_default.yml @@ -25,7 +25,7 @@ bands: mixing_beta: 0.4 startingpot: file SYSTEM: - degauss: 0.01 + degauss: 0.02 ecutrho: 240.0 ecutwfc: 30.0 nosym: false @@ -65,7 +65,7 @@ relax: electron_maxstep: 80 mixing_beta: 0.4 SYSTEM: - degauss: 0.01 + degauss: 0.02 ecutrho: 240.0 ecutwfc: 30.0 nosym: false @@ -101,7 +101,7 @@ scf: electron_maxstep: 80 mixing_beta: 0.4 SYSTEM: - degauss: 0.01 + degauss: 0.02 ecutrho: 240.0 ecutwfc: 30.0 nosym: false diff --git a/tests/workflows/protocols/pw/test_base/test_default.yml b/tests/workflows/protocols/pw/test_base/test_default.yml index 0e7179be1..fbd55fc11 100644 --- a/tests/workflows/protocols/pw/test_base/test_default.yml +++ b/tests/workflows/protocols/pw/test_base/test_default.yml @@ -22,7 +22,7 @@ pw: electron_maxstep: 80 mixing_beta: 0.4 SYSTEM: - degauss: 0.01 + degauss: 0.02 ecutrho: 240.0 ecutwfc: 30.0 nosym: false diff --git a/tests/workflows/protocols/pw/test_relax/test_default.yml b/tests/workflows/protocols/pw/test_relax/test_default.yml index 56684a53a..4d63843cd 100644 --- a/tests/workflows/protocols/pw/test_relax/test_default.yml +++ b/tests/workflows/protocols/pw/test_relax/test_default.yml @@ -26,7 +26,7 @@ base: electron_maxstep: 80 mixing_beta: 0.4 SYSTEM: - degauss: 0.01 + degauss: 0.02 ecutrho: 240.0 ecutwfc: 30.0 nosym: false @@ -59,7 +59,7 @@ base_final_scf: electron_maxstep: 80 mixing_beta: 0.4 SYSTEM: - degauss: 0.01 + degauss: 0.02 ecutrho: 240.0 ecutwfc: 30.0 nosym: false diff --git a/tests/workflows/protocols/test_pdos/test_default.yml b/tests/workflows/protocols/test_pdos/test_default.yml index 991b87fec..5736975ab 100644 --- a/tests/workflows/protocols/test_pdos/test_default.yml +++ b/tests/workflows/protocols/test_pdos/test_default.yml @@ -79,7 +79,7 @@ scf: electron_maxstep: 80 mixing_beta: 0.4 SYSTEM: - degauss: 0.01 + degauss: 0.02 ecutrho: 240.0 ecutwfc: 30.0 nosym: false diff --git a/tests/workflows/protocols/xspectra/test_core/test_default.yml b/tests/workflows/protocols/xspectra/test_core/test_default.yml index 5b329bde6..102c59312 100644 --- a/tests/workflows/protocols/xspectra/test_core/test_default.yml +++ b/tests/workflows/protocols/xspectra/test_core/test_default.yml @@ -41,7 +41,7 @@ scf: electron_maxstep: 80 mixing_beta: 0.4 SYSTEM: - degauss: 0.01 + degauss: 0.02 ecutrho: 240.0 ecutwfc: 30.0 nosym: false diff --git a/tests/workflows/protocols/xspectra/test_crystal/test_default.yml b/tests/workflows/protocols/xspectra/test_crystal/test_default.yml index e2a310b3c..cac4bcf28 100644 --- a/tests/workflows/protocols/xspectra/test_crystal/test_default.yml +++ b/tests/workflows/protocols/xspectra/test_crystal/test_default.yml @@ -29,7 +29,7 @@ core: electron_maxstep: 80 mixing_beta: 0.4 SYSTEM: - degauss: 0.01 + degauss: 0.02 ecutrho: 240.0 ecutwfc: 30.0 nosym: false @@ -105,7 +105,7 @@ relax: electron_maxstep: 80 mixing_beta: 0.4 SYSTEM: - degauss: 0.01 + degauss: 0.02 ecutrho: 240.0 ecutwfc: 30.0 nosym: false