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TRIQS / dft_tools

Interface to DFT codes
https://triqs.github.io/dft_tools
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Ce+SP #108

Closed Reyhanehe closed 5 years ago

Reyhanehe commented 5 years ago

Dear all Hi I want run dmft calculation considering spin-polarized coupling for Ce. I used the case.struct such as below:

" F LATTICE,NONEQUIV.ATOMS: 1 MODE OF CALC=RELA unit=bohr 9.750000 9.750000 9.750000 90.000000 90.000000 90.000000 ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Ce NPT= 781 R0=0.00001000 RMT= 2.50000 Z: 58.0 " then I initillaized it in WIEN2k by the command : init_lapw and considering spin-polarization in it. then I run the "runsp_lapw" script in wien2k. I used from the below case.indmftpr and case.py in my calculation: "1 ! Nsort 1 ! Mult(Nsort) 3 ! lmax cubic ! choice of angular harmonics 1 1 1 2 ! l included for each sort 0 0 0 0 ! If split into ireps, gives number of ireps. for a given orbital (otherwise 0) 0 ! -0.40 0.40 ! t2g + eg + Op "

"import pytriqs.utility.mpi as mpi from pytriqs.operators.util import from pytriqs.archive import HDFArchive from pytriqs.applications.impurity_solvers.cthyb import from pytriqs.gf.local import from pytriqs.applications.dft.sumk_dft import from pytriqs.applications.dft.converters.wien2k_converter import *

dft_filename='ce' U = 6.0 J = 0.7 beta = 40 loops = 10 # Number of DMFT sc-loops sigma_mix = 0.8 # Mixing factor of Sigma after solution of the AIM delta_mix = 0.8 # Mixing factor of Delta as input for the AIM dc_type = 0 # DC type: 0 FLL, 1 Held, 2 AMF use_blocks = True # use bloc structure from DFT input prec_mu = 0.01 h_field = 0.0

Solver parameters

p = {} p["max_time"] = -1 p["random_seed"] = 123 * mpi.rank + 567 p["length_cycle"] = 200 p["n_warmup_cycles"] = 100000 p["n_cycles"] = 1000000 p["perform_tail_fit"] = True p["fit_max_moment"] = 4 p["fit_min_n"] = 30 p["fit_max_n"] = 60

Converter = Wien2kConverter(filename=dft_filename, repacking=True) Converter.convert_dft_input() mpi.barrier()

previous_runs = 0 previous_present = False if mpi.is_master_node(): f = HDFArchive(dft_filename+'.h5','a') if 'dmft_output' in f: ar = f['dmft_output'] if 'iterations' in ar: previous_present = True previous_runs = ar['iterations'] else: f.create_group('dmft_output') del f previous_runs = mpi.bcast(previous_runs) previous_present = mpi.bcast(previous_present)

SK=SumkDFT(hdf_file=dft_filename+'.h5',use_dft_blocks=use_blocks,h_field=h_field)

n_orb = SK.corr_shells[0]['dim'] l = SK.corr_shells[0]['l'] spin_names = ["up","down"] orb_names = [i for i in range(n_orb)]

Use GF structure determined by DFT blocks

gf_struct = SK.gf_struct_solver[0]

Construct U matrix for density-density calculations

Umat, Upmat = U_matrix_kanamori(n_orb=n_orb, U_int=U, J_hund=J)

Construct Hamiltonian and solver

h_int = h_int_density(spin_names, orb_names, map_operator_structure=SK.sumk_to_solver[0], U=Umat, Uprime=Upmat, H_dump="H.txt") S = Solver(beta=beta, gf_struct=gf_struct)

if previous_present: chemical_potential = 0 dc_imp = 0 dc_energ = 0 if mpi.is_master_node(): S.Sigma_iw << HDFArchive(dft_filename+'.h5','a')['dmft_output']['Sigma_iw'] chemical_potential,dc_imp,dc_energ = SK.load(['chemical_potential','dc_imp','dc_energ']) S.Sigma_iw << mpi.bcast(S.Sigma_iw) chemical_potential = mpi.bcast(chemical_potential) dc_imp = mpi.bcast(dc_imp) dc_energ = mpi.bcast(dc_energ) SK.set_mu(chemical_potential) SK.set_dc(dc_imp,dc_energ)

for iteration_number in range(1,loops+1): if mpi.is_master_node(): print "Iteration = ", iteration_number

SK.symm_deg_gf(S.Sigma_iw,orb=0)                        # symmetrise Sigma
SK.set_Sigma([ S.Sigma_iw ])                            # set Sigma into the SumK class
chemical_potential = SK.calc_mu( precision = prec_mu )  # find the chemical potential for given density
S.G_iw << SK.extract_G_loc()[0]                         # calc the local Green function
mpi.report("Total charge of Gloc : %.6f"%S.G_iw.total_density())

# Init the DC term and the real part of Sigma, if no previous runs found:
if (iteration_number==1 and previous_present==False):
    dm = S.G_iw.density()
    SK.calc_dc(dm, U_interact = U, J_hund = J, orb = 0, use_dc_formula = dc_type)
    S.Sigma_iw << SK.dc_imp[0]['up'][0,0]

# Calculate new G0_iw to input into the solver:
if mpi.is_master_node():
    # We can do a mixing of Delta in order to stabilize the DMFT iterations:
    S.G0_iw << S.Sigma_iw + inverse(S.G_iw)
    ar = HDFArchive(dft_filename+'.h5','a')['dmft_output']
    if (iteration_number>1 or previous_present):
        mpi.report("Mixing input Delta with factor %s"%delta_mix)
        Delta = (delta_mix * delta(S.G0_iw)) + (1.0-delta_mix) * ar['Delta_iw']
        S.G0_iw << S.G0_iw + delta(S.G0_iw) - Delta
    ar['Delta_iw'] = delta(S.G0_iw)
    S.G0_iw << inverse(S.G0_iw)
    del ar

S.G0_iw << mpi.bcast(S.G0_iw)

# Solve the impurity problem:
S.solve(h_int=h_int, **p)

# Solved. Now do post-processing:
mpi.report("Total charge of impurity problem : %.6f"%S.G_iw.total_density())

# Now mix Sigma and G with factor sigma_mix, if wanted:
if (iteration_number>1 or previous_present):
    if mpi.is_master_node():
        ar = HDFArchive(dft_filename+'.h5','a')['dmft_output']
        mpi.report("Mixing Sigma and G with factor %s"%sigma_mix)
        S.Sigma_iw << sigma_mix * S.Sigma_iw + (1.0-sigma_mix) * ar['Sigma_iw']
        S.G_iw << sigma_mix * S.G_iw + (1.0-sigma_mix) * ar['G_iw']
        del ar
    S.G_iw << mpi.bcast(S.G_iw)
    S.Sigma_iw << mpi.bcast(S.Sigma_iw)

# Write the final Sigma and G to the hdf5 archive:
if mpi.is_master_node():
    ar = HDFArchive(dft_filename+'.h5','a')['dmft_output']
    if previous_runs: iteration_number += previous_runs
    ar['iterations'] = iteration_number
    ar['G_tau'] = S.G_tau
    ar['G_iw'] = S.G_iw
    ar['Sigma_iw'] = S.Sigma_iw
    ar['G0-%s'%(iteration_number)] = S.G0_iw
    ar['G-%s'%(iteration_number)] = S.G_iw
    ar['Sigma-%s'%(iteration_number)] = S.Sigma_iw
    del ar

# Set the new double counting:
dm = S.G_iw.density() # compute the density matrix of the impurity problem
SK.calc_dc(dm, U_interact = U, J_hund = J, orb = 0, use_dc_formula = dc_type)

# Save stuff into the dft_output group of hdf5 archive in case of rerun:
SK.save(['chemical_potential','dc_imp','dc_energ'])

if mpi.is_master_node(): ar = HDFArchive("dftdmft.h5",'w') ar["G_tau"] = S.G_tau ar["G_iw"] = S.G_iw ar["Sigma_iw"] = S.Sigma_iw " then I executed:1)x lapw2 -almd -up 2)x lapw2 -almd -dn 3)dmftproj -sp and finally when I run the "runsp -qdmft 1" command in my calculation I have the below error.

" LAPW0 END LAPW1 END LAPW1 END LAPW2 END LAPW2 END Welcome in DMFTPROJ: PROJECTION TO LOCALIZED BASIS

This prgm will build the Wannier projectors to the localized orbitals of an atom onto which DMFT will be applied.

You are performing a computation without Spin-Orbit. using Spin-Polarized Wien2k input files.

Sorts of atoms = 1 Equivalent sites per each sort: 1

For the sort 1 : The orbital l= 0 is included. The orbital l= 1 is included. The orbital l= 2 is included. The orbital l= 3 is included.

The Eigenstates are projected in an energy window from -0.40000 Ry to 0.40000 Ry around the Fermi level.

======================================= Basis representation for each sort.

For the sort 1 : The atomic sort 1 is studied in the cubic basis representation.

The basis for s-orbital is still 1.000000 The basis for orbital l= 1 has the following properties :

The basis for orbital l= 2 has the following properties :

The basis for orbital l= 3 has the following properties :

======================================= Precisions about correlated orbitals.

For the sort 1 : The whole orbital l= 3 is included as correlated.

======================================= Symmetry operations of the system

Number of Symmetries = 48

Properties of the symmetry operations : alpha, beta, gamma are their Euler angles. iprop is the value of their determinant.

SYM.OP. alpha beta gamma iprop 1 0.0 180.0 180.0 1 2 90.0 90.0 90.0 -1 3 0.0 0.0 0.0 -1 4 270.0 90.0 270.0 1 5 270.0 0.0 0.0 -1 6 270.0 90.0 180.0 1 7 0.0 180.0 90.0 1 8 90.0 90.0 0.0 -1 9 180.0 90.0 270.0 1 10 0.0 90.0 0.0 -1 11 180.0 90.0 90.0 -1 12 0.0 90.0 180.0 1 13 0.0 180.0 270.0 1 14 90.0 0.0 0.0 -1 15 90.0 90.0 180.0 -1 16 270.0 90.0 0.0 1 17 180.0 0.0 0.0 -1 18 0.0 180.0 0.0 1 19 270.0 90.0 90.0 1 20 90.0 90.0 270.0 -1 21 0.0 90.0 90.0 -1 22 180.0 90.0 0.0 1 23 0.0 90.0 270.0 1 24 180.0 90.0 180.0 -1 25 180.0 90.0 180.0 1 26 0.0 90.0 270.0 -1 27 180.0 90.0 0.0 -1 28 0.0 90.0 90.0 1 29 90.0 90.0 270.0 1 30 270.0 90.0 90.0 -1 31 0.0 180.0 0.0 -1 32 180.0 0.0 0.0 1 33 270.0 90.0 0.0 -1 34 90.0 90.0 180.0 1 35 90.0 0.0 0.0 1 36 0.0 180.0 270.0 -1 37 0.0 90.0 180.0 -1 38 180.0 90.0 90.0 1 39 0.0 90.0 0.0 1 40 180.0 90.0 270.0 -1 41 90.0 90.0 0.0 1 42 0.0 180.0 90.0 -1 43 270.0 90.0 180.0 -1 44 270.0 0.0 0.0 1 45 270.0 90.0 270.0 -1 46 0.0 0.0 0.0 1 47 90.0 90.0 90.0 1 48 0.0 180.0 180.0 -1

Global-to-local-coordinates rotations

Properties of the symmetry operations : alpha, beta, gamma are their Euler angles. iprop is the value of their determinant.

SORT alpha beta gamma iprop 1 0.0 0.0 0.0 1

=======================================

Reading of the file ce.almblmup Reading of the file ce.almblmdn

The value of the Fermi Energy is 0.61215 Ry. All the considered energies are now given with respect to this value. (E_Fermi is now 0 Ry)

======================================= Computation of the Occupancies and Density Matrices up to E_Fermi

Creation of the projectors... Evaluation of the density matrices...

Density Matrices for the Correlated States :

Sort = 1 Atom = 1 and Orbital l = 3 Writing the matrix as : [ block up/up | 0 ] with [ 0 | block dn/dn ]

For the Up/Up block :

0.130808    0.000000   -0.000000   -0.000000   -0.000000   -0.000000   -0.000000   -0.000000    0.000000    0.000000   -0.000000   -0.000000   -0.000000   -0.000000

-0.000000 0.000000 0.029907 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.186996 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.092970 0.000000 0.048848 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.048848 -0.000000 0.067745 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.092970 -0.000000 -0.048848 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.048848 0.000000 0.067745 -0.000000

For the Down/Down block :

0.043047   -0.000000    0.000000    0.000000   -0.000000   -0.000000   -0.000000   -0.000000    0.000000    0.000000   -0.000000   -0.000000   -0.000000   -0.000000
0.000000   -0.000000    0.011093    0.000000   -0.000000   -0.000000    0.000000    0.000000   -0.000000    0.000000    0.000000   -0.000000    0.000000    0.000000

-0.000000 0.000000 -0.000000 0.000000 0.089162 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.031064 -0.000000 0.015469 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.015469 -0.000000 0.023076 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.031064 0.000000 -0.015469 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.015469 0.000000 0.023076 0.000000

The charge of the orbital is : 0.92073

Density Matrices for all the States of the System :

Sort = 1 Atom = 1 and Orbital l = 0 1.008124 0.000000 0.000000 0.000000 0.000000 0.000000 1.005635 0.000000

The charge of the orbital is : 2.01376

Sort = 1 Atom = 1 and Orbital l = 1 Writing the matrix as : [ block up/up | 0 ] with [ 0 | block dn/dn ]

For the Up/Up block :

0.881253    0.000000    0.000000    0.000000   -0.000000    0.000000
0.000000    0.000000    0.881253    0.000000    0.000000    0.000000

-0.000000 0.000000 0.000000 0.000000 0.881253 0.000000

For the Down/Down block :

0.879304    0.000000    0.000000    0.000000   -0.000000    0.000000
0.000000    0.000000    0.879304    0.000000    0.000000    0.000000

-0.000000 0.000000 0.000000 0.000000 0.879304 0.000000

The charge of the orbital is : 5.28167

Sort = 1 Atom = 1 and Orbital l = 2 Writing the matrix as : [ block up/up | 0 ] with [ 0 | block dn/dn ]

For the Up/Up block :

0.065659    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000   -0.000000    0.000000

-0.000000 0.000000 0.065659 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.079791 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.079791 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.079791 0.000000

For the Down/Down block :

0.064030    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000   -0.000000    0.000000

-0.000000 -0.000000 0.064030 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.076668 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.076668 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.076668 0.000000

The charge of the orbital is : 0.72875

Sort = 1 Atom = 1 and Orbital l = 3 Writing the matrix as : [ block up/up | 0 ] with [ 0 | block dn/dn ]

For the Up/Up block :

0.130900    0.000000   -0.000000   -0.000000   -0.000000   -0.000000   -0.000000   -0.000000    0.000000    0.000000   -0.000000   -0.000000   -0.000000   -0.000000
0.000000    0.000000    0.029978   -0.000000   -0.000000   -0.000000   -0.000000    0.000000   -0.000000    0.000000    0.000000   -0.000000   -0.000000    0.000000

-0.000000 0.000000 -0.000000 0.000000 0.187133 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.093054 -0.000000 0.048859 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.048859 -0.000000 0.067824 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.093054 -0.000000 -0.048859 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.048859 0.000000 0.067824 -0.000000

For the Down/Down block :

0.043164    0.000000   -0.000000    0.000000   -0.000000   -0.000000   -0.000000   -0.000000    0.000000    0.000000   -0.000000   -0.000000   -0.000000   -0.000000
0.000000   -0.000000    0.011169    0.000000   -0.000000   -0.000000    0.000000    0.000000   -0.000000    0.000000    0.000000   -0.000000    0.000000    0.000000

-0.000000 0.000000 -0.000000 0.000000 0.089349 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.031166 0.000000 0.015489 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.015489 -0.000000 0.023168 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.031166 -0.000000 -0.015489 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.015489 0.000000 0.023168 -0.000000

The charge of the orbital is : 0.92212 TOTAL CHARGE = 12.00000

======================================= Computation of the total Charge below the lower limit of the energy window : -0.40000 Ry

Creation of the projectors... Evaluation of the density matrices...

TOTAL CHARGE = 8.00000

======================================= Computation of the Occupancies and Density Matrices in the desired energy window [ -0.40000; 0.40000]

Creation of the projectors... Orthonormalization of the projectors...

Evaluation of the density matrices...

Density Matrices for the Correlated States :

Sort = 1 Atom = 1 and Orbital l = 3 Writing the matrix as : [ block up/up | 0 ] with [ 0 | block dn/dn ]

For the Up/Up block :

0.139722   -0.000000    0.000000   -0.000000   -0.000000    0.000000   -0.000000   -0.000000    0.000000    0.000000   -0.000000   -0.000000   -0.000000   -0.000000
0.000000   -0.000000    0.031660    0.000000   -0.000000   -0.000000   -0.000000    0.000000   -0.000000    0.000000    0.000000   -0.000000   -0.000000    0.000000

-0.000000 -0.000000 -0.000000 0.000000 0.200107 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.099199 0.000000 0.052315 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.052315 0.000000 0.072183 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.099199 0.000000 -0.052315 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.052315 -0.000000 0.072183 -0.000000

For the Down/Down block :

0.045671   -0.000000    0.000000    0.000000   -0.000000   -0.000000   -0.000000   -0.000000    0.000000    0.000000   -0.000000   -0.000000   -0.000000   -0.000000
0.000000   -0.000000    0.011729    0.000000   -0.000000    0.000000    0.000000   -0.000000   -0.000000    0.000000    0.000000   -0.000000    0.000000    0.000000

-0.000000 0.000000 -0.000000 -0.000000 0.095075 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.032943 -0.000000 0.016432 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.016432 -0.000000 0.024457 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.032943 -0.000000 -0.016432 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.016432 0.000000 0.024457 -0.000000

The charge of the orbital is : 0.98153 Writing the file case.ctqmcout... Writing the file case.symqmc... Writing the file case.parproj... Writing the file case.sympar... Writing the file case.outbwin...

END OF THE PRGM [cm7:43977] mca_base_component_repository_open: unable to open mca_patcher_overwrite: /usr/lib64/openmpi/lib/openmpi/mca_patcher_overwrite.so: undefined symbol: mca_patcher_base_patch_t_class (ignored) [cm7:43977] mca_base_component_repository_open: unable to open mca_shmem_mmap: /usr/lib64/openmpi/lib/openmpi/mca_shmem_mmap.so: undefined symbol: opal_show_help (ignored) [cm7:43977] mca_base_component_repository_open: unable to open mca_shmem_sysv: /usr/lib64/openmpi/lib/openmpi/mca_shmem_sysv.so: undefined symbol: opal_show_help (ignored) [cm7:43977] mca_base_component_repository_open: unable to open mca_shmem_posix: /usr/lib64/openmpi/lib/openmpi/mca_shmem_posix.so: undefined symbol: opal_shmem_base_framework (ignored)

It looks like opal_init failed for some reason; your parallel process is likely to abort. There are many reasons that a parallel process can fail during opal_init; some of which are due to configuration or environment problems. This failure appears to be an internal failure; here's some additional information (which may only be relevant to an Open MPI developer):

opal_shmem_base_select failed --> Returned value -1 instead of OPAL_SUCCESS

It looks like orte_init failed for some reason; your parallel process is likely to abort. There are many reasons that a parallel process can fail during orte_init; some of which are due to configuration or environment problems. This failure appears to be an internal failure; here's some additional information (which may only be relevant to an Open MPI developer):

opal_init failed --> Returned value Error (-1) instead of ORTE_SUCCESS

It looks like MPI_INIT failed for some reason; your parallel process is likely to abort. There are many reasons that a parallel process can fail during MPI_INIT; some of which are due to configuration or environment problems. This failure appears to be an internal failure; here's some additional information (which may only be relevant to an Open MPI developer):

ompi_mpi_init: ompi_rte_init failed --> Returned "Error" (-1) instead of "Success" (0)

An error occurred in MPI_Init_thread on a NULL communicator MPI_ERRORS_ARE_FATAL (processes in this communicator will now abort, and potentially your MPI job) [cm7:43977] Local abort before MPI_INIT completed completed successfully, but am not able to aggregate error messages, and not able to guarantee that all other processes were killed! forrtl: severe (24): end-of-file during read, unit 32, file /home/Ebrahimi/WIEN2k/ce/ce.qdmftup Image PC Routine Line Source
lapw2 000000000055139C Unknown Unknown Unknown lapw2 0000000000580AA9 Unknown Unknown Unknown lapw2 000000000040E483 qdmft_mp_readdata 56 qdmfttmp.F lapw2 00000000004532FC MAIN 312 lapw2tmp.F lapw2 000000000040360E Unknown Unknown Unknown libc-2.25.so 00002AB9FE21C50A libc_start_main Unknown Unknown lapw2 000000000040352A Unknown Unknown Unknown

stop error " I rerun my calculation with hubbard1 mehod too. but I had this error too. I do not know why when I add Spin-polarized coupling in my calculation this error is created. I need your help to fix it. Are you help me to solve my problem? thank you very much the best REyhaneh

Wentzell commented 5 years ago

Please keep your issue discription MINIMAL and to the point. Also an issue needs to be reproducible for us in order to analyze the problem if there exists one in the application. You seem to have a problem with your openmpi setup that we cannot solve for you.