Comparison

In the following, we give a comparison between PWmat and Quantum Espresso. With the same energy cutoff, fft grids, pseudopotentials, exchange-correlation functional, system, the result is almost the same with 1~10meV difference.

functional spin PWmat(eV) pwscf(eV) difference(eV)
Cr2O3
LDA unpolarized -11703.952357081 -11703.958543430 0.006186349
  polarized -11706.605148735 -11706.611507840 0.006359105
BP unpolarized -11739.647728752 -11739.661414480 0.013685728
  polarized -11744.390366282 -11744.452960000 0.062593718
PBE unpolarized -11729.203101419 -11729.208202910 0.005101491
  polarized -11734.204726791 -11734.258591770 0.053864979
PBESOL unpolarized -11710.016645476 -11710.023289610 0.006644134
  polarized ​​-11714.300215539 -11714.339573900 0.039358361
PW91 unpolarized -11736.625991608 -11736.632382690 0.006391082
  polarized -11741.643355982 -11741.692225800 0.048869818
TPSS unpolarized -11724.894334123 -11724.897386460 0.003052337
  polarized -11731.586615318 -11731.627218310 0.040602992
Fe2O3
PBE polarized -4795.3701085619 -4795.4109269277 0.040818366
Ga2Te3
PBE unpolarized -1600.1279622559 -1600.1215608888 0.006401367
TaCl4
PBE unpolarized -3567.1279886583 -3567.1934638989 0.065475241
Na2O
PBE unpolarized -11014.0727278240 -11014.0834318396 0.010704016
RuS2
PBE unpolarized -12503.7663336960 -12503.7678447970 0.001511101
SnCl2
PBE unpolarized -10263.7710519850 -10263.7831280470 0.012076062
VO2
PBE polarized -11221.9987310880 -11222.059464157 0.060733069
ZrO2
PBE polarized -8656.420865279 -8656.388412361 0.032452918
Sb2O5
PBE unpolarized -12161.893690971 -12161.890763016 0.002927955
MoO3
PBE unpolarized -12673.428481449 -12673.391167860 0.037313589
Ar
LDA unpolarized -573.440856699 -573.421107338 0.019749361
H2S
PBE unpolarized -2484.968467007 -2484.962739910 0.005727097
AgCl2
PBE unpolarized -4324.371437429 -4324.371418627 1.8802E-05
CsCl
PBE unpolarized -963.941042416 -963.939836856 0.00120556
KCl
PBE unpolarized -1187.048467250 -1187.047185567 0.001281683
MgSe
LDA unpolarized -300.481071412 -300.455654400 0.025417012
Li2O
PBE unpolarized -824.816954567 -824.816236513 0.000718054
Sc2O3
PBE unpolarized -30504.449879014 -30504.458642401 0.008763387
ZnO
PBE unpolarized -11760.207272449 -11760.220839724 0.013567275
TiO2
PBE unpolarized -4884.806699248 -4884.797927860 0.008771388
BeO
PBE unpolarized -3196.789086552 -3196.782184339 0.006902213
InSb
PBE unpolarized -13662.407182981 -13662.488204829 0.081021848
SiC
PBE unpolarized -1045.419129607 -1045.340401592 0.078728015
YCl3
PBE unpolarized -4578.439559613 -4578.440795282 0.001235669
MnO
TPSS unpolarized -12551.707384392 -12551.57376515 0.13361924200035
  polarized -12566.621242391 -12566.67410448 0.05286208899997
TPSS unpolarized -15483.914896652 -15484.35434932 0.43945266799892
  polarized -15481.171137891 -15481.00154304 0.16959485100051