[Ifeffit] problem with feff.inp
Dear I have some problem with some very easy simulations with FEFF. Everytime I introduce a second element in the matrix in this way POTENTIALS 0 26 Fe 1 26 Fe 2 29 Cu the simulation does not work and it stops with a message that you can read in the attached document. But the program works perfectly with the monoatomic potential POTENTIALS 0 26 Fe 1 26 Fe I do not understand what there is written in the feff-message, so I will appreciate any suggestion. Thank you in advance for your precious help. Sebastiano Cammelli feff.inp1: this works well TITLE Fe CONTROL 1 1 1 1 1 1 PRINT 0 0 0 0 0 0 LDOS -30 20 0.2 EDGE K S02 1.0 SCF 4 0 30 0.2 1 XANES 4 0.07 0.0 FMS 6 0 POTENTIALS 0 26 Fe 1 26 Fe ATOMS 0.00.00.00 Fe 0.0 1.433251.433251.43325 1 Fe_12.48246 -1.433251.433251.43325 1 Fe_12.48246 1.43325 -1.433251.43325 1 Fe_12.48246 -1.43325 -1.433251.43325 1 Fe_12.48246 1.433251.43325 -1.43325 1 Fe_12.48246 -1.433251.43325 -1.43325 1 Fe_12.48246 1.43325 -1.43325 -1.43325 1 Fe_12.48246 -1.43325 -1.43325 -1.43325 1 Fe_12.48246 *... END feff.inp2: this does not work, the only difference is the atom of Cu in first shell. TITLE Fe CONTROL 1 1 1 1 1 1 PRINT 0 0 0 0 0 0 LDOS -30 20 0.2 EDGE K S02 1.0 SCF 4 0 30 0.2 1 XANES 4 0.07 0.0 FMS 6 0 POTENTIALS 0 26 Fe 1 26 Fe 2 29 Cu ATOMS 0.00.00.00 Fe 0.0 1.433251.433251.43325 1 Fe_12.48246 -1.433251.433251.43325 1 Fe_12.48246 1.43325 -1.433251.43325 1 Fe_12.48246 -1.43325 -1.433251.43325 2 Cu_12.48246 1.433251.43325 -1.43325 1 Fe_12.48246 -1.433251.43325 -1.43325 1 Fe_12.48246 1.43325 -1.43325 -1.43325 1 Fe_12.48246 -1.43325 -1.43325 -1.43325 1 Fe_12.48246 * END in this second case the message is: [EMAIL PROTECTED] 2]$ ./feff Feff 8.40 XANES: Fe in Fe 7 Calculating potentials ... free atom potential and density for atom type0 free atom potential and density for atom type1 free atom potential and density for atom type2 initial state energy overlapped potential and density for unique potential0 overlapped potential and density for unique potential1 overlapped potential and density for unique potential2 muffin tin radii and interstitial parameters iph, rnrm(iph)*bohr, rmt(iph)*bohr, folp(iph) 0 1.40339E+00 1.35427E+00 1.09245E+00 1 1.41347E+00 1.36196E+00 1.09680E+00 2 1.27400E+00 1.24500E+00 1.05748E+00 Core-valence separation mu_old= -11.483 SCF ITERATION NUMBER 1 OUT OF 30 Calculating energy and space dependent l-DOS. It takes time ... point # 1 energy = -40.000 Doing FMS for a cluster of 15 atoms around iph = 0 0 FMS matrix (LUD) at point 1, number of state kets = 135 Doing FMS for a cluster of 15 atoms around iph = 1 0 FMS matrix (LUD) at point 1, number of state kets = 135 Doing FMS for a cluster of 15 atoms around iph = 2 0 FMS matrix (LUD) at point 1, number of state kets = 135 point # 20 energy = -28.815 point # 40 energy = -16.459 point # 60 energy = -15.827 Electronic configuration iphil N_el 0 00.669 0 10.939 0 28.180 0 30.000 1 00.670 1 10.946 1 26.522 1 30.000 2 00.430 2 10.522 2 20.557 Found bad counts. Occupation number in getorb is10.000 Will repeat this iteration 2 30.000 ./feff: line 4: 12214 Segmentation fault $FeffPath/ffmod1 Calculating LDOS ... open: No such file or directory apparent state: unit 3 named pot.bin lately writing sequential formatted external IO ./feff: line 5: 12217 Aborted $FeffPath/ldos Calculating cross-section and phases... open: No such file or directory apparent state: unit 3 named pot.bin lately writing sequential formatted external IO ./feff: line 7: 12218 Aborted $FeffPath/ffmod2 Error opening file, phase.bin in module rdxsph Fatal error CHOPEN STOP statement executed Preparing plane wave scattering amplitudes... Error opening file, phase.bin in module rdxsph Fatal error CHOPEN STOP statement executed Calculating EXAFS parameters... Error opening file, phase.bin in module rdxsph Fatal error CHOPEN STOP statement executed Calculating chi... fmt: end of file apparent state: unit 8 named fort.8 last format: (A) lately reading sequential formatted external IO
[Ifeffit] problem with feeff.inp
Dear I have some problem with a very easy simulation. Everytime I try to introduce a potential with more elements, for instance POTENTIALS 0 26 Fe 1 26 Fe 2 29 Cu the program stops the simulation with a message that I do not understand and that is attached to this mail. This 'weird' behavior does not happen with a monoatomic potential like POTENTIALS 0 26 Fe 1 26 Fe and in this second case everything works perfectly. I would be very glad if you will have any suggestion. Thank you in advance Sebastiano Cammelli feff.inp1: this works well TITLE Fe CONTROL 1 1 1 1 1 1 PRINT 0 0 0 0 0 0 LDOS -30 20 0.2 EDGE K S02 1.0 SCF 4 0 30 0.2 1 XANES 4 0.07 0.0 FMS 6 0 POTENTIALS 0 26 Fe 1 26 Fe ATOMS 0.00.00.00 Fe 0.0 1.433251.433251.43325 1 Fe_12.48246 -1.433251.433251.43325 1 Fe_12.48246 1.43325 -1.433251.43325 1 Fe_12.48246 -1.43325 -1.433251.43325 1 Fe_12.48246 1.433251.43325 -1.43325 1 Fe_12.48246 -1.433251.43325 -1.43325 1 Fe_12.48246 1.43325 -1.43325 -1.43325 1 Fe_12.48246 -1.43325 -1.43325 -1.43325 1 Fe_12.48246 *... END feff.inp2: this does not work, the only difference is the atom of Cu in first shell. TITLE Fe CONTROL 1 1 1 1 1 1 PRINT 0 0 0 0 0 0 LDOS -30 20 0.2 EDGE K S02 1.0 SCF 4 0 30 0.2 1 XANES 4 0.07 0.0 FMS 6 0 POTENTIALS 0 26 Fe 1 26 Fe 2 29 Cu ATOMS 0.00.00.00 Fe 0.0 1.433251.433251.43325 1 Fe_12.48246 -1.433251.433251.43325 1 Fe_12.48246 1.43325 -1.433251.43325 1 Fe_12.48246 -1.43325 -1.433251.43325 2 Cu_12.48246 1.433251.43325 -1.43325 1 Fe_12.48246 -1.433251.43325 -1.43325 1 Fe_12.48246 1.43325 -1.43325 -1.43325 1 Fe_12.48246 -1.43325 -1.43325 -1.43325 1 Fe_12.48246 * END in this second case the message is: [EMAIL PROTECTED] 2]$ ./feff Feff 8.40 XANES: Fe in Fe 7 Calculating potentials ... free atom potential and density for atom type0 free atom potential and density for atom type1 free atom potential and density for atom type2 initial state energy overlapped potential and density for unique potential0 overlapped potential and density for unique potential1 overlapped potential and density for unique potential2 muffin tin radii and interstitial parameters iph, rnrm(iph)*bohr, rmt(iph)*bohr, folp(iph) 0 1.40339E+00 1.35427E+00 1.09245E+00 1 1.41347E+00 1.36196E+00 1.09680E+00 2 1.27400E+00 1.24500E+00 1.05748E+00 Core-valence separation mu_old= -11.483 SCF ITERATION NUMBER 1 OUT OF 30 Calculating energy and space dependent l-DOS. It takes time ... point # 1 energy = -40.000 Doing FMS for a cluster of 15 atoms around iph = 0 0 FMS matrix (LUD) at point 1, number of state kets = 135 Doing FMS for a cluster of 15 atoms around iph = 1 0 FMS matrix (LUD) at point 1, number of state kets = 135 Doing FMS for a cluster of 15 atoms around iph = 2 0 FMS matrix (LUD) at point 1, number of state kets = 135 point # 20 energy = -28.815 point # 40 energy = -16.459 point # 60 energy = -15.827 Electronic configuration iphil N_el 0 00.669 0 10.939 0 28.180 0 30.000 1 00.670 1 10.946 1 26.522 1 30.000 2 00.430 2 10.522 2 20.557 Found bad counts. Occupation number in getorb is10.000 Will repeat this iteration 2 30.000 ./feff: line 4: 12214 Segmentation fault $FeffPath/ffmod1 Calculating LDOS ... open: No such file or directory apparent state: unit 3 named pot.bin lately writing sequential formatted external IO ./feff: line 5: 12217 Aborted $FeffPath/ldos Calculating cross-section and phases... open: No such file or directory apparent state: unit 3 named pot.bin lately writing sequential formatted external IO ./feff: line 7: 12218 Aborted $FeffPath/ffmod2 Error opening file, phase.bin in module rdxsph Fatal error CHOPEN STOP statement executed Preparing plane wave scattering amplitudes... Error opening file, phase.bin in module rdxsph Fatal error CHOPEN STOP statement executed Calculating EXAFS parameters... Error opening file, phase.bin in module rdxsph Fatal error CHOPEN STOP statement executed Calculating chi... fmt: end of file apparent state: unit 8 named fort.8 last format: (A) lately reading sequential formatted external IO ./fef
