########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] Nb # 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 1.73 1.80 1.74 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] 4 # number of valence configurations # 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 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 1.53 1.37 #start end height ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -1354.1435034738 200 2.000 -190.4956651568 210 6.000 -175.4144257660 300 2.000 -35.6014823240 310 6.000 -29.8710712200 320 10.000 -19.4071960130 400 2.000 -8.5383432960 0.1290792764 410 6.000 -6.8787031548 0.1338358773 420 0.000 -4.2592569764 0.2849590191 500 0.000 -3.2764543118 0.8680391030 E_tot = -7500.2286088691 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 400 0.0602167210 0.1204334420 1.6385933252 no 410 0.0232768017 0.1396608102 1.9001970513 no 420 0.0099402796 0.0000000000 0.0000000000 no Tot. error = 0.2600942522 3.5387903765 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -8.5383432951 0.1290792785 no 210 6.000 -6.8787031540 0.1338359184 no 320 0.000 -4.2592569758 0.2849590791 no 200 0.000 -3.2706259866 0.8668734436 no E_tot = -102.8943874610 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -1349.5925132735 200 2.000 -185.9015432252 210 6.000 -170.8221403818 300 2.000 -31.0737098161 310 6.000 -25.3426044540 320 10.000 -14.8709559609 400 2.000 -4.2659195819 0.1560598254 410 6.000 -2.6793075723 0.1798946090 420 3.000 -0.3715804030 0.5136731252 500 2.000 -0.3296464556 0.9556650123 E_tot = -7510.0647891789 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -4.2684173976 0.1554104648 no 210 6.000 -2.6791627383 0.1791185483 no 320 3.000 -0.3722572708 0.5108766765 no 200 2.000 -0.3285057935 0.9562541474 no E_tot = -112.7271171413 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 2.4978157083 0.6493606051 AE-NL- 210 6.000 -0.1448340234 0.7760607072 AE-NL- 320 3.000 0.6768677942 2.7964486374 AE-NL- 200 2.000 -1.1406620918 -0.5891351479 AE-NL- total error = 4.4601796178 4.8110050976 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -1351.0118900833 200 2.000 -187.3307945391 210 6.000 -172.2507420527 300 2.000 -32.4937369524 310 6.000 -26.7627385609 320 10.000 -16.2924104290 400 2.000 -5.6462648066 0.1501837754 410 6.000 -4.0437209962 0.1683040593 420 2.000 -1.6387472787 0.4213755744 500 1.000 -1.3201141138 0.9260231088 E_tot = -7508.2895041924 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -5.6484724045 0.1496435712 no 210 6.000 -4.0436874488 0.1676520496 no 320 2.000 -1.6397946525 0.4188452149 no 200 1.000 -1.3168847106 0.9265569137 no E_tot = -110.9532263655 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 2.2075978380 0.5402041337 AE-NL- 210 6.000 -0.0335474361 0.6520097323 AE-NL- 320 2.000 1.0473738284 2.5303595288 AE-NL- 200 1.000 -3.2294031974 -0.5338048988 AE-NL- total error = 6.5179222999 4.2563782936 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -1351.6378176279 200 2.000 -187.9505750852 210 6.000 -172.8710129645 300 2.000 -33.1112947884 310 6.000 -27.3802795112 320 10.000 -16.9097883297 400 2.000 -6.2511649622 0.1487356197 410 6.000 -4.6447551603 0.1649066934 420 2.000 -2.2122915499 0.3968568891 500 0.100 -1.7856977911 0.9144689864 E_tot = -7506.8942390574 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -6.2529446212 0.1481591568 no 210 6.000 -4.6441516326 0.1642409271 no 320 2.000 -2.2125684543 0.3945446132 no 200 0.100 -1.7813681782 0.9148946149 no E_tot = -109.5613849051 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 1.7796590200 0.5764628986 AE-NL- 210 6.000 -0.6035277096 0.6657663768 AE-NL- 320 2.000 0.2769044258 2.3122758865 AE-NL- 200 0.100 -4.3296129304 -0.4256285206 AE-NL- total error = 6.9897040858 3.9801336825 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -1353.9216031361 200 2.000 -190.2723829000 210 6.000 -175.1911211998 300 2.000 -35.3830087370 310 6.000 -29.6525538124 320 10.000 -19.1882167835 400 2.000 -8.3376695557 0.1305179712 410 6.000 -6.6819878255 0.1360503911 420 0.100 -4.0761649669 0.2929059952 500 0.100 -3.1508707423 0.8742461610 E_tot = -7500.9669440554 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -8.3379509614 0.1304852175 no 210 6.000 -6.6821216108 0.1360078988 no 320 0.100 -4.0765370747 0.2927075202 no 200 0.100 -3.1452413330 0.8733241732 no E_tot = -103.6321700788 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 0.2814056805 0.0327536975 AE-NL- 210 6.000 0.1337852990 0.0424922918 AE-NL- 320 0.100 0.3721077790 0.1984750321 AE-NL- 200 0.100 -5.6294092348 0.9219878160 AE-NL- total error = 6.4167079933 1.1957088374 ===================================================================== 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 3.450630 46.948230 AE-NL- 0 2 2.056419 27.979017 AE-NL- 0 3 -1.367256 -18.602472 AE-NL- 0 4 0.552568 7.518080 AE-NL- 1 2 -1.394211 -18.969213 AE-NL- 1 3 -4.817885 -65.550702 AE-NL- 1 4 -2.898061 -39.430150 AE-NL- 2 3 -3.423675 -46.581489 AE-NL- 2 4 -1.503850 -20.460936 AE-NL- 3 4 1.919824 26.120553