########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] Ag 11 100 2.00 -13.0 # reference configuration 200 2.00 -1.4 # reference configuration 210 6.00 -0.4 # reference configuration 300 2.00 -0.1 # reference configuration 310 6.00 -13.0 # reference configuration 320 10.00 -1.4 # reference configuration 400 2.00 -0.4 # reference configuration 410 6.00 -0.1 # reference configuration 500 0.00 -0.1 # reference configuration 510 0.00 -0.1 420 10.0 -1.4 # reference configuration [Pseudo] 3 2.15 2.21 2.15 opt [XC] gga [Relativity] srl # nrl / srl / frl [Optinfo] 7.07 10 # rc[a.u.] Qc[sqrt(Ry)] Nb 7.07 10 # rc[a.u.] Qc[sqrt(Ry)] Nb 7.07 10 # rc[a.u.] Qc[sqrt(Ry)] Nb [Configs] 3 # number of valence configurations # 500 0.00 -0.4 # test configuration 510 0.00 -0.4 # test configuration 420 10.0 -0.4 # test configuration # 500 0.50 -0.4 # test configuration 510 0.00 -0.4 # test configuration 420 9.50 -0.4 # test configuration # 500 1.00 -0.4 # test configuration 510 0.00 -0.4 # test configuration 420 10.00 -0.4 # test configuration [KBdesign] 0 # local orbital 1 # number of aug. operators au 0 1.90 -2.08 # unit(gp or au) left right height(Ry) ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 0.000 -0.8280819646 0.7401654264 510 0.000 -0.4626622666 0.8890969475 420 10.000 -1.1500428456 0.1174383527 E_tot = -10625.1266296956 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 500 0.0061235386 0.0000000000 0.0000000000 no 510 0.0094337313 0.0000000000 0.0000000000 no 420 0.0092354902 0.0923549022 1.2565623282 yes Tot. error = 0.0923549022 1.2565623282 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.000 -0.8280819638 0.7401553911 no 210 0.000 -0.4626622662 0.8891047186 no 320 10.000 -1.1500428424 0.1176367087 no E_tot = -71.7677662367 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 0.000 -0.8280819646 0.7402904096 510 0.000 -0.4626622666 0.8879315590 420 10.000 -1.1500428456 0.1174703168 E_tot = -10625.1266296956 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.000 -0.8280819638 0.7401553911 no 210 0.000 -0.4626622662 0.8891047186 no 320 10.000 -1.1500428424 0.1176367087 no E_tot = -71.7677662367 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.000 -0.0000008002 0.1350185283 AE-NL- 210 0.000 -0.0000003953 -1.1731596424 AE-NL- 320 10.000 -0.0000031524 -0.1663918999 AE-NL- total error = 0.0000043479 1.4745700705 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 0.500 -0.8824671573 0.7246653602 510 0.000 -0.5012908193 0.8774929597 420 9.500 -1.2802836053 0.1058108481 E_tot = -10624.9469697248 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.500 -0.8816162059 0.7244514917 no 210 0.000 -0.5006934718 0.8782031590 no 320 9.500 -1.2812986381 0.1055861031 no E_tot = -71.5876491556 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.500 -0.8509514595 0.2138684979 AE-NL- 210 0.000 -0.5973474595 -0.7101993622 AE-NL- 320 9.500 1.0150328789 0.2247450080 AE-NL- total error = 2.4633317978 1.1488128681 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 1.000 -0.3229601031 0.7964523200 510 0.000 -0.0543855763 0.9534750911 420 10.000 -0.5482854438 0.1305107945 E_tot = -10625.6958256760 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.000 -0.3243546797 0.7969099105 no 210 0.000 -0.0547984422 0.9545413412 no 320 10.000 -0.5513941767 0.1306165743 no E_tot = -72.3378503096 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.000 1.3945766410 -0.4575904576 AE-NL- 210 0.000 0.4128658442 -1.0662501091 AE-NL- 320 10.000 3.1087329386 -0.1057797908 AE-NL- total error = 4.9161754239 1.6296203575 ===================================================================== Comparison of total energy differences. DD_ij = (E_i - E_j)_all-electron - (E_i - E_j)_pseudo AE-NL- i j DD[mRy] DD[meV] AE-NL- ------------------------------------------ AE-NL- 0 1 -0.000000 -0.000000 AE-NL- 0 2 0.457110 6.219306 AE-NL- 0 3 -0.888093 -12.083121 AE-NL- 1 2 0.457110 6.219306 AE-NL- 1 3 -0.888093 -12.083120 AE-NL- 2 3 -1.345203 -18.302427