########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] Tc # chemical symbol (max. 2 characters) 10 # norb: number of orbitals 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 420 0.00 -1.4 # reference configuration 500 0.00 -0.4 # reference configuration [Pseudo] 4 1.59 1.74 1.80 1.77 opt [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 7.07 10 # rc[a.u.] Qc[sqrt(Ry)] Nb [XC] gga [Configs] 7 # number of valence configurations # 400 2.00 -1.4 # reference configuration 410 6.00 -1.4 # reference configuration 420 5.00 -1.4 # reference configuration 500 2.00 -0.4 # reference configuration # 400 2.00 -1.4 # reference configuration 410 6.00 -1.4 # reference configuration 420 4.00 -1.4 # reference configuration 500 2.00 -0.4 # reference configuration # 400 2.00 -1.4 # reference configuration 410 6.00 -1.4 # reference configuration 420 3.00 -1.4 # reference configuration 500 2.00 -0.4 # reference configuration # 400 2.00 -1.4 # reference configuration 410 6.00 -1.4 # reference configuration 420 3.00 -1.4 # reference configuration 500 1.00 -0.4 # reference configuration # 400 2.00 -1.4 # reference configuration 410 6.00 -1.4 # reference configuration 420 2.00 -1.4 # reference configuration 500 1.00 -0.4 # reference configuration # 400 2.00 -1.4 # reference configuration 410 6.00 -1.4 # reference configuration 420 2.00 -1.4 # reference configuration 500 0.10 -0.4 # reference configuration # 400 2.00 -1.4 # reference configuration 410 6.00 -1.4 # reference configuration 420 0.10 -1.4 # reference configuration 500 0.10 -0.4 # reference configuration [KBdesign] s # local orbital [0..lmax] 1 # number of boxes au 0.1 1.57 1.74 #start end height ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -1501.3493499269 200 2.000 -217.3326583145 210 6.000 -201.2695562480 300 2.000 -44.1607087027 310 6.000 -37.9251288639 320 10.000 -26.4954636755 400 2.000 -12.3385251713 0.0676356399 410 6.000 -10.3964463325 0.0590114610 420 0.000 -7.2065506784 0.1271616505 500 0.000 -5.2886018381 0.7593817860 E_tot = -8389.4890356840 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 400 0.0644344146 0.1288688292 1.7533635165 no 410 0.0122306115 0.0733836691 0.9984435246 no 420 0.0546020404 0.0000000000 0.0000000000 no Tot. error = 0.2022524983 2.7518070411 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -12.3385251701 0.0676356688 no 210 6.000 -10.3964463315 0.0590114871 no 320 0.000 -7.2065506776 0.1271616515 no 200 0.000 -5.3014055431 0.7376375541 no E_tot = -137.4432672549 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -1493.4493762024 200 2.000 -209.3522287968 210 6.000 -193.2900633803 300 2.000 -36.3488179992 310 6.000 -30.1104239812 320 10.000 -18.6592293892 400 2.000 -5.1033911508 0.1003590733 410 6.000 -3.2825723374 0.1076302520 420 5.000 -0.5295534296 0.3639405543 500 2.000 -0.3519559246 0.9450929333 E_tot = -8412.5123821515 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -5.0922394921 0.0997627309 no 210 6.000 -3.2688041069 0.1063937543 no 320 5.000 -0.5275519288 0.3565820749 no 200 2.000 -0.3477994122 0.9463020721 no E_tot = -160.4677089467 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -11.1516587469 0.5963424360 AE-NL- 210 6.000 -13.7682304166 1.2364977327 AE-NL- 320 5.000 -2.0015007577 7.3584794120 AE-NL- 200 2.000 -4.1565124402 -1.2091387671 AE-NL- total error = 31.0779023614 10.4004583478 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -1494.3251338971 200 2.000 -210.2433556636 210 6.000 -194.1801864153 300 2.000 -37.2311745410 310 6.000 -30.9929386470 320 10.000 -19.5434571801 400 2.000 -5.9501746768 0.0965446298 410 6.000 -4.1161481247 0.1009660566 420 4.000 -1.2959770284 0.3094668952 500 2.000 -0.9022556163 0.9211931551 E_tot = -8411.6120236918 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -5.9401826167 0.0960360002 no 210 6.000 -4.1041764806 0.0998417708 no 320 4.000 -1.2964850538 0.3021257814 no 200 2.000 -0.8949108522 0.9217353290 no E_tot = -159.5683020380 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -9.9920601330 0.5086296365 AE-NL- 210 6.000 -11.9716440940 1.1242858209 AE-NL- 320 4.000 0.5080253896 7.3411137977 AE-NL- 200 2.000 -7.3447640963 -0.5421739007 AE-NL- total error = 29.8164937130 9.5162031557 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -1495.3713536119 200 2.000 -211.3085694937 210 6.000 -195.2443765690 300 2.000 -38.2798039651 310 6.000 -32.0418559826 320 10.000 -20.5950663912 400 2.000 -6.9372815447 0.0915038183 410 6.000 -5.0854358807 0.0927615869 420 3.000 -2.1904145612 0.2611521910 500 2.000 -1.5442494423 0.8952793601 E_tot = -8409.8780775729 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -6.9288231511 0.0911348550 no 210 6.000 -5.0758877482 0.0918453213 no 320 3.000 -2.1940818278 0.2547821134 no 200 2.000 -1.5348070219 0.8942579047 no E_tot = -157.8322033825 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -8.4583935765 0.3689633046 AE-NL- 210 6.000 -9.5481324929 0.9162655217 AE-NL- 320 3.000 3.6672665907 6.3700776392 AE-NL- 200 2.000 -9.4424204080 1.0214553562 AE-NL- total error = 31.1162130681 8.6767618217 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -1496.1277523455 200 2.000 -212.0570943431 210 6.000 -195.9935592414 300 2.000 -39.0250624621 310 6.000 -32.7871575053 320 10.000 -21.3403286142 400 2.000 -7.6680774510 0.0905078937 410 6.000 -5.8130068232 0.0906312402 420 3.000 -2.8967022754 0.2445511234 500 1.000 -2.1224514291 0.8790591062 E_tot = -8408.0472126860 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -7.6604155118 0.0900272542 no 210 6.000 -5.8037016365 0.0896339553 no 320 3.000 -2.8996078667 0.2384769169 no 200 1.000 -2.1109615432 0.8769327873 no E_tot = -156.0118688792 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -7.6619391830 0.4806395768 AE-NL- 210 6.000 -9.3051866800 0.9972849867 AE-NL- 320 3.000 2.9055913201 6.0742065260 AE-NL- 200 1.000 -11.4898858384 2.1263188924 AE-NL- total error = 31.3626030215 9.6784499820 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -1497.4009564671 200 2.000 -213.3509765040 210 6.000 -197.2867365110 300 2.000 -40.2896519498 310 6.000 -34.0522424621 320 10.000 -22.6094853343 400 2.000 -8.8308557892 0.0840798775 410 6.000 -6.9524268431 0.0810625588 420 2.000 -3.9547535230 0.2037382334 500 1.000 -2.8840624018 0.8497836315 E_tot = -8404.6283579098 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -8.8249220984 0.0837896790 no 210 6.000 -6.9458618760 0.0803827912 no 320 2.000 -3.9600010575 0.1993865627 no 200 1.000 -2.8737711429 0.8442311301 no E_tot = -152.5886152519 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -5.9336908411 0.2901984821 AE-NL- 210 6.000 -6.5649671748 0.6797675614 AE-NL- 320 2.000 5.2475344905 4.3516706458 AE-NL- 200 1.000 -10.2912589340 5.5525014332 AE-NL- total error = 28.0374514404 10.8741381225 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -1498.2096474784 200 2.000 -214.1496532540 210 6.000 -198.0863577268 300 2.000 -41.0808226334 310 6.000 -34.8435237111 320 10.000 -23.4010703372 400 2.000 -9.5919763848 0.0822314857 410 6.000 -7.7074249518 0.0780155838 420 2.000 -4.6840172622 0.1896202159 500 0.100 -3.4719057792 0.8328193444 E_tot = -8401.7698720658 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -9.5932183112 0.0817519985 no 210 6.000 -7.7070784776 0.0771859826 no 320 2.000 -4.6927898675 0.1854056242 no 200 0.100 -3.4640305569 0.8249489999 no E_tot = -149.7385113760 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 1.2419264045 0.4794871914 AE-NL- 210 6.000 -0.3464742539 0.8296012171 AE-NL- 320 2.000 8.7726052184 4.2145916517 AE-NL- 200 0.100 -7.8752222867 7.8703445720 AE-NL- total error = 18.2362281634 13.3940246322 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -1501.0802476637 200 2.000 -217.0627022219 210 6.000 -200.9993850857 300 2.000 -43.8988926001 310 6.000 -37.6631791464 320 10.000 -26.2326276121 400 2.000 -12.1029200549 0.0686268910 410 6.000 -10.1648729983 0.0602758023 420 0.100 -6.9866219620 0.1313486471 500 0.100 -5.1370316145 0.7684769877 E_tot = -8390.7201770245 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -12.1014059698 0.0686343994 no 210 6.000 -10.1635030155 0.0602587218 no 320 0.100 -6.9867232640 0.1311446716 no 200 0.100 -5.1461739447 0.7483469171 no E_tot = -138.6754893084 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -1.5140850959 -0.0075083524 AE-NL- 210 6.000 -1.3699827939 0.0170805262 AE-NL- 320 0.100 0.1013019408 0.2039755614 AE-NL- 200 0.100 9.1423301888 20.1300705522 AE-NL- total error = 12.1277000194 20.3586349923 ===================================================================== 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 -1.095224 -14.901294 AE-NL- 0 2 -2.046775 -27.847811 AE-NL- 0 3 0.105761 1.438956 AE-NL- 0 4 -10.424622 -141.834283 AE-NL- 0 5 -6.025771 -81.984836 AE-NL- 0 6 -14.407739 -196.027378 AE-NL- 0 7 -1.080713 -14.703856 AE-NL- 1 2 -0.951551 -12.946517 AE-NL- 1 3 1.200986 16.340250 AE-NL- 1 4 -9.329398 -126.932990 AE-NL- 1 5 -4.930547 -67.083542 AE-NL- 1 6 -13.312515 -181.126085 AE-NL- 1 7 0.014511 0.197438 AE-NL- 2 3 2.152537 29.286767 AE-NL- 2 4 -8.377847 -113.986472 AE-NL- 2 5 -3.978996 -54.137025 AE-NL- 2 6 -12.360964 -168.179567 AE-NL- 2 7 0.966062 13.143955 AE-NL- 3 4 -10.530384 -143.273240 AE-NL- 3 5 -6.131533 -83.423792 AE-NL- 3 6 -14.513501 -197.466335 AE-NL- 3 7 -1.186474 -16.142812 AE-NL- 4 5 4.398851 59.849448 AE-NL- 4 6 -3.983117 -54.193095 AE-NL- 4 7 9.343909 127.130427 AE-NL- 5 6 -8.381968 -114.042543 AE-NL- 5 7 4.945058 67.280979 AE-NL- 6 7 13.327026 181.323522