1. Modify the file general_info

2. try this script for autotest: ./Autotest.sh > check.txt

3. if you want to focus on No.xxx example, such as 101_PW_OU_PL: cd 101_PW_OU_PL ./../run_debug.sh $parameter

NOTES: ****Purpose for this autotest package is: 1, cover all functions and application scenarios 2, autotest script to check if the version is correct. (reference result calculated by one core and saved in result.ref) (user can change NUMBEROFPROCESS value in general_info to test by multi cores) 3, if there is any bug occurs, rename the bug example path to mark it please.

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"simple" scripts

0-99 Structure Tests (Bravis Lattices, symmetry analysis)

100-200 PW basic properties

100-110: pseudopotentials (1) Semiconductor (Si), UPF1.0 (s,p,d,f) (2) UPF2.0 (s,p,d,f) (3) dojo (s,p,d)

110-120: smearing methods (1) Metals (2)

120-130: charge mixing (1) Metals, Charge Mixing Methods, (2) Surfaces, Charge Mixing Methods

130-140: diagonalization methods (1) CG (number of bands/trial wave functions) (2) Davidson

140-150: force tests

• test every components of forces
• small displacements .vs. large displacements

150-160: stress tests

160-170: ion relaxatoin

170-180: cell relaxation

180-190: md simulations

200-300 LCAO basic properties 300-400 LCAO basic Gamma Only properties

_PW plain wave bases _NO numerical atoms orbitals bases _NP expand numerical atoms orbitals in plane-wave basis

_OU old upf pseudopotential file _15 SG15 pseudopotential file _VW vwr pseudopotential file _DJ DOJO pseudopotential file

_FD smearing method Fermi-dirac _FX smearing method: Fixed occupations _M2 smearing method: mp2 _MP smearing method: Methfessel-Paxton (MP) _MV smearing method: Marzari-Vanderbilt _SG smearing method: Gaussian

_SY turn on symmetry _CG cg diagonalization method _DA david diagonalization method

_S1 one spin channel _S2 two spin channels _S4 four spin channels

_GE genelpa diagonalization method _HP hpseps diagonalization method _SC scalapack diagonalization method

_RE relax calculation _CR cell-relax calculation _CF calculate and output force _CS calculate and output stress _MD molecular dynamics _TD real time TDDFT _LR linear response TDDFT

_OH output Halmitonian matrix _OB output bands file _OD output DOS file _OW output wave functions _OC output charge density _OK output kinetic energy density

_GO gamma_only method _KP all K-Points method

_FM ferromagnetic nspin=2 _AF anti-ferromagnetic nspin=2 anti initial magnetism

_PU DFT plus U _BS bsse

_PL mixing_type plain mixing _KK mixing_type kerker mixing _PU mixing_type pulay mixing _PK mixing_type pulay-kerker mixing _BD mixing_type broyden mixing

_SO spin orbit coupling (SOC) _NB set NBANDS without default

_XX EXX _VD VDW (both d2 or d3)

_MG move ions method: cg _MF move ions method: FIRE _MB move ions method: bfgs

_1O first-order charge extrapolation _2O second-order charge extrapolation

900-1000 Orbital free DFT properties

_OF orbital free density functional theory (OFDFT) _OP optimization method used in OFDFT _KE kinetic energy functional used in OFDFT _CO convergence check