########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] Y # element 10 # norb: number of orbitals # reference configuration 100 2.00 -135.0 200 2.00 -19.4 210 6.00 -19.4 300 2.00 -13.0 310 6.00 -6.0 320 10.00 -6.0 400 2.00 -6.0 410 6.00 -0.1 # reference configuration 420 0.00 -1.4 # reference configuration 500 0.00 -0.1 # reference configuration [Pseudo] 4 1.58 1.73 1.78 1.74 opt [XC] gga [Optinfo] 7.070 10 # rc[a.u.] Qc[sqrt(Ry)] Nb 7.070 10 7.070 10 7.070 10 [Configs] 4 # number of valence configurations # 400 2.00 -1.4 # test configuration 410 6.00 -0.4 # test configuration 420 0.00 -0.4 # test configuration 500 0.00 -0.4 # test configuration # 400 2.00 -1.4 # test configuration 410 6.00 -0.4 # test configuration 420 1.00 -0.4 # test configuration 500 0.00 -0.4 # test configuration # 400 2.00 -1.4 # test configuration 410 6.00 -0.4 # test configuration 420 1.00 -0.4 # test configuration 500 1.00 -0.4 # test configuration # 400 2.00 -1.4 # test configuration 410 6.00 -0.4 # test configuration 420 1.00 -0.4 # test configuration 500 2.00 -0.4 # test configuration [KBdesign] s # local orbital 1 # number of aug. operators au 0.01 1.57 0.95 # unit(gp or au) left right height(Ry) ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -1215.0125876490 200 2.000 -165.7617531516 210 6.000 -151.6548195983 300 2.000 -28.0329116018 310 6.000 -22.8010681576 320 10.000 -13.3001251663 400 2.000 -5.3044907475 0.2409439565 410 6.000 -3.9289711799 0.2552759692 420 0.000 -1.9160596148 0.5475240955 500 0.000 -1.6444201777 0.9185095090 E_tot = -6663.3885317490 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 400 0.0502080719 0.1004161437 1.3662419686 no 410 0.0225101865 0.1350611190 1.8376145725 no 420 0.0099449114 0.0000000000 0.0000000000 no Tot. error = 0.2354772627 3.2038565410 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -5.3044907469 0.2409440053 no 210 6.000 -3.9289711794 0.2552760183 no 320 0.000 -1.9160596145 0.5475241484 no 200 0.000 -1.6430033085 0.9183396024 no E_tot = -72.8932545068 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -1215.0125876490 200 2.000 -165.7617531516 210 6.000 -151.6548195983 300 2.000 -28.0329116018 310 6.000 -22.8010681576 320 10.000 -13.3001251663 400 2.000 -5.3044907475 0.2409439565 410 6.000 -3.9289711799 0.2552759692 420 0.000 -1.9160596148 0.5475240955 500 0.000 -1.6444201777 0.9185095090 E_tot = -6663.3885317490 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -5.3044907469 0.2409440053 no 210 6.000 -3.9289711794 0.2552760183 no 320 0.000 -1.9160596145 0.5475241484 no 200 0.000 -1.6430033085 0.9183396024 no E_tot = -72.8932545068 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.0000005912 -0.0000487665 AE-NL- 210 6.000 -0.0000005141 -0.0000490884 AE-NL- 320 0.000 -0.0000003089 -0.0000529443 AE-NL- 200 0.000 -1.4168692299 0.1699066008 AE-NL- total error = 1.4168706441 0.1700574000 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -1214.0723774988 200 2.000 -164.8049230673 210 6.000 -150.6991904392 300 2.000 -27.0881246461 310 6.000 -21.8561839780 320 10.000 -12.3535501893 400 2.000 -4.4107034249 0.2517055360 410 6.000 -3.0581786575 0.2748903005 420 1.000 -1.1509782997 0.6253895272 500 0.000 -1.0806358547 0.9372045817 E_tot = -6664.9131024863 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -4.4112525685 0.2514443118 no 210 6.000 -3.0582287064 0.2746123827 no 320 1.000 -1.1507822246 0.6250083400 no 200 0.000 -1.0797054710 0.9372613994 no E_tot = -74.4177360614 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 0.5491435631 0.2612241328 AE-NL- 210 6.000 0.0500488646 0.2779177878 AE-NL- 320 1.000 -0.1960751723 0.3811871994 AE-NL- 200 0.000 -0.9303836461 -0.0568176374 AE-NL- total error = 1.7256512462 0.9771467574 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -1213.5088977954 200 2.000 -164.2456054003 210 6.000 -150.1395631722 300 2.000 -26.5297754842 310 6.000 -21.2978885351 320 10.000 -11.7955044842 400 2.000 -3.8605613602 0.2529867863 410 6.000 -2.5114234342 0.2788589380 420 1.000 -0.6444669633 0.6672466729 500 1.000 -0.6655690761 0.9495344456 E_tot = -6665.7826631653 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -3.8613448305 0.2527501744 no 210 6.000 -2.5117868116 0.2785809702 no 320 1.000 -0.6446360754 0.6667343958 no 200 1.000 -0.6650128531 0.9496368284 no E_tot = -75.2865502944 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 0.7834703460 0.2366119405 AE-NL- 210 6.000 0.3633773986 0.2779678636 AE-NL- 320 1.000 0.1691121941 0.5122770987 AE-NL- 200 1.000 -0.5562229480 -0.1023828093 AE-NL- total error = 1.8721828867 1.1292397120 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -1213.0372607760 200 2.000 -163.7771910754 210 6.000 -149.6709039486 300 2.000 -26.0615321695 310 6.000 -20.8296799186 320 10.000 -11.3275148178 400 2.000 -3.3950338373 0.2530444184 410 6.000 -2.0464562879 0.2799510814 420 1.000 -0.2077772048 0.7075237206 500 2.000 -0.2925009267 0.9603621586 E_tot = -6666.2579906959 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -3.3960414222 0.2528324236 no 210 6.000 -2.0471042208 0.2796838490 no 320 1.000 -0.2082111685 0.7068863119 no 200 2.000 -0.2922269565 0.9604713390 no E_tot = -75.7614817427 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 1.0075849655 0.2119948027 AE-NL- 210 6.000 0.6479328134 0.2672324165 AE-NL- 320 1.000 0.4339637313 0.6374087101 AE-NL- 200 2.000 -0.2739702078 -0.1091803691 AE-NL- total error = 2.3634517180 1.2258162985 ===================================================================== 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 0.089183 1.213393 AE-NL- 0 3 0.835629 11.369313 AE-NL- 0 4 1.231711 16.758290 AE-NL- 1 2 0.089183 1.213392 AE-NL- 1 3 0.835629 11.369313 AE-NL- 1 4 1.231711 16.758290 AE-NL- 2 3 0.746446 10.155921 AE-NL- 2 4 1.142528 15.544898 AE-NL- 3 4 0.396082 5.388977