[Wien] How to fit birch Murnaghan EOS for the orthorhombic case

BUSHRA SABIR b_sabir437 at yahoo.com
Sat May 27 21:32:54 CEST 2017


 Dear DelamoraThank you for consideration of query.
 Sorry for late response because  my previous calculation was deleted as my system was crashed. 
Now I re-optimised my orthorhombic structure with option 6 in "x optimize".
I generated 10 structure files and calculation finished without any issue.
Now I followed your suggestion and tried to fir "D 2nd degree equation" but could not do it.
I tried with different commands but each time I face a new problem.I invoke the parabolfit_lapw command at terminal and then issue orders of dimension. See below what I am getting for different dimension orders:
A.# parabolfit_lapw  enter dimensionality (2-4) of fit:2ls: No match.ls: No match.pmo_opt6.ene and pmo_opt6.latparam generated Enter dimension of fit (number of variable lattice parameters, 1-6):           2  fitcase           6  parameter lowest data point:  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
 INCONSISTENT DIMENSIONS Parabolic equation of state:         info          66 E = x1 + x2(a-x3)^2        + x4(b-x5)^2 + x6(a-x3)(b-x5)Fitparameter are          1.000000          0.100000          0.000000          0.100000
          0.000000          0.100000           0         lattic parameters       energy         de(EOS)                  Sigma:          0.000000 Optionally create data points from fit function Enter number of datapoints for your           2 dimensional Energy surface NI=0 terminates; NI=1 will use 1 specific value in I-th component and allows to  generate 2D-cuts0.0u 0.0s 0:00.03 66.6% 0+0k 120+8io 1pf+0wkcbhamu at Lenovo-B570:~/wien_ work/sabir/MP/pmo 
B.  # parabolfit_lapw enter dimensionality (2-4) of fit:3scf: Undefined variable.
C. # parabolfit_lapw enter dimensionality (2-4) of fit:4ls: No match.ls: No match.pmo_opt6.ene and pmo_opt6.latparam generated Enter dimension of fit (number of variable lattice parameters, 1-6):           4  fitcase          15  parameter lowest data point:  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
 INCONSISTENT DIMENSIONS Parabolic equation of state:         info          66 E = x1 + x2(a-x3)^2        + x4(b-x5)^2 + x6(a-x3)(b-x5)        + x7(c-x8)^2 + x9(a-x3)(c-x8) + x10(b-x5)(c-x8)        + x11(d-x12)^2 + x13(a-x3)(d-x12) + x14(b-x5)(d-x12) + x15(c-x8)(d-x12)Fitparameter are          1.000000          0.100000          0.000000          0.100000
          0.000000          0.100000          0.100000          0.000000
          0.100000          0.100000          0.100000          0.000000
          0.100000          0.100000          0.100000           0         lattic parameters       energy         de(EOS)                  Sigma:          0.000000 Optionally create data points from fit function Enter number of datapoints for your           4 dimensional Energy surface NI=0 terminates; NI=1 will use 1 specific value in I-th component and allows to  generate 2D-cuts0.0u 0.0s 0:00.01 0.0% 0+0k 0+8io 0pf+0w

I also saw one suggestion from Dr. Fecher but I could not implant it:
http://www.mail-archive.com/ wien at zeus.theochem.tuwien.ac. at/msg03070.html

I do not know what more information I should supply here.
Could you please suggest me in some more detail?

I have the following scf file:case_opt6_1.scf  case_opt6_5.scf                  case_opt6_abc___2.0_default. scf  case_opt6_abc___6.0_default. scfcase_opt6_2.scf  case_opt6_6.scf                  case_opt6_abc___3.0_default. scf  case_opt6_abc___7.0_default. scfcase_opt6_3.scf  case_opt6_abc__10.0_default. scf  case_opt6_abc___4.0_default. scf  case_opt6_abc___8.0_default. scfcase_opt6_4.scf  case_opt6_abc___1.0_default. scf  case_opt6_abc___5.0_default. scf  case_opt6_abc___9.0_default. scf
Regards
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