[Pw_forum] About fhi2upf.x

[john Bob]

dear Paolo:

       Thank you for your reply. The tests results are attached.


Checking atom...passed
Checking atom-lsda...passed
Checking atom-pbe...discrepancy in number of scf iterations detected
Reference: 7, You got: 5
discrepancy in pressure detected
Reference: -14.44, You got: -14.46
Checking atom-sigmapbe...discrepancy in pressure detected
Reference: -15.02, You got: -14.98
Checking berry...passed
Checking berry, step 2 ...passed
Checking dipole...passed
Checking electric0...passed
Checking electric1...passed
Checking electric2...passed
Checking eval_infix...passed
Checking eval_infix, step 2 ...discrepancy in HOMO detected
Reference: -8.4542, You got: -8.4544
discrepancy in LUMO detected
Reference: -0.4297, You got: -0.4298
Checking lattice-ibrav0-abc...passed
Checking lattice-ibrav0-cell_parameters+a...passed
Checking lattice-ibrav0-cell_parameters+celldm...passed
Checking lattice-ibrav0-cell_parameters...passed
Checking lattice-ibrav10...passed
Checking lattice-ibrav10-kauto...passed
Checking lattice-ibrav11...passed
Checking lattice-ibrav11-kauto...passed
Checking lattice-ibrav12...passed
Checking lattice-ibrav12-kauto...passed
Checking lattice-ibrav13...passed
Checking lattice-ibrav13-kauto...passed
Checking lattice-ibrav14...passed
Checking lattice-ibrav14-kauto...passed
Checking lattice-ibrav1...passed
Checking lattice-ibrav1-kauto...passed
Checking lattice-ibrav2...passed
Checking lattice-ibrav2-kauto...passed
Checking lattice-ibrav3...passed
Checking lattice-ibrav3-kauto...passed
Checking lattice-ibrav4...passed
Checking lattice-ibrav4-kauto...passed
Checking lattice-ibrav5...passed
Checking lattice-ibrav5-kauto...passed
Checking lattice-ibrav6...passed
Checking lattice-ibrav6-kauto...passed
Checking lattice-ibrav7...passed
Checking lattice-ibrav7-kauto...passed
Checking lattice-ibrav8...passed
Checking lattice-ibrav8-kauto...passed
Checking lattice-ibrav9...passed
Checking lattice-ibrav9-kauto...passed
Checking lda+U_force...discrepancy in force detected
Reference:   0.5445, You got:   0.5447
discrepancy in pressure detected
Reference: 362.42, You got: 361.99
Checking lda+U_gamma...discrepancy in number of scf iterations detected
Reference: 46, You got: 41
discrepancy in force detected
Reference:   0.4682, You got:   0.4681
discrepancy in pressure detected
Reference: 549.51, You got: 546.89
Checking lda+U...passed
Checking lda+U-noU...passed
Checking lda+U-user_ns...passed
Checking lsda-cg...passed
Checking lsda...discrepancy in pressure detected
Reference: -14.96, You got: -14.97
Checking lsda, step 2 ...passed
Checking lsda-mixing_localTF...passed
Checking lsda-mixing_ndim...passed
Checking lsda-mixing_TF...passed
Checking lsda-nelup+neldw...passed
Checking lsda-tot_magnetization...passed
Checking md...passed
Checking md-pot_extrap1...passed
Checking md-pot_extrap2...passed
Checking md-wfc_extrap1...passed
Checking md-wfc_extrap2...passed
Checking metadyn...passed
Checking metaGGA...passed
Checking metal-fermi_dirac...passed
Checking metal-gaussian...passed
Checking metal...passed
Checking metal, step 2 ...passed
Checking metal-tetrahedra...passed
Checking metal-tetrahedra, step 2 ...passed
Checking neb1-H2+H...passed
Checking neb2-H2+H-symm...passed
Checking neb3-H2+H-asym...passed
Checking noncolin-cg...discrepancy in total energy detected
Reference:   -55.699684, You got:   -55.699683
Checking noncolin-constrain_angle...passed
Checking noncolin-constrain_atomic...discrepancy in total energy detected
Reference:   -55.690284, You got:   -55.690268
discrepancy in number of scf iterations detected
Reference: 12, You got: 13
Checking noncolin-constrain_total...discrepancy in total energy detected
Reference:   -55.544783, You got:   -55.544782
discrepancy in number of scf iterations detected
Reference: 32, You got: 33
Checking noncolin...discrepancy in pressure detected
Reference: 193.22, You got: 193.31
Checking noncolin, step 2 ...passed
Checking paw-atom...passed
Checking paw-atom_l=2...passed
Checking paw-atom_lda...passed
Checking paw-atom_spin...discrepancy in total energy detected
Reference:   -41.264991, You got:   -41.264994
discrepancy in number of scf iterations detected
Reference: 6, You got: 12
Checking paw-atom_spin_lda...discrepancy in total energy detected
Reference:   -40.244090, You got:   -40.244093
Checking paw-atom_tqr...passed
Checking paw-bfgs...discrepancy in number of scf iterations detected
Reference: 7, You got: 8
Checking paw-vcbfgs...passed
Checking relax2-bfgs_ndim3...passed
Checking relax2...passed
Checking relax-damped...passed
Checking relax-el...passed
Checking relax...passed
Checking scf-cg...passed
Checking scf-disk_io...passed
Checking scf-gamma...passed
Checking scf...passed
Checking scf, step 2 ...passed
Checking scf-k0...passed
Checking scf-kauto...passed
Checking scf-mixing_beta...passed
Checking scf-mixing_localTF...passed
Checking scf-mixing_ndim...passed
Checking scf-mixing_TF...passed
Checking scf-ncpp...passed
Checking scf-wf_collect...passed
Checking spinorbit...passed
Checking spinorbit, step 2 ...passed
Checking uspp1-coulomb...passed
Checking uspp1...passed
Checking uspp2...discrepancy in pressure detected
Reference: -30.68, You got: -30.67
Checking uspp-cg...passed
Checking uspp...discrepancy in pressure detected
Reference: 0.61, You got: 0.60
Checking uspp, step 2 ...passed
Checking uspp-mixing_localTF...passed
Checking uspp-mixing_ndim...passed
Checking uspp-mixing_TF...passed
Checking uspp-singlegrid...passed
Checking vc-relax1...passed
Checking vc-relax2...passed
Checking vc-relax3...passed
Checking vc-relax4...passed
Checking vdw...passed
================================
pwscf 4.0  compiled with ifort 9.1 cmkl9.0 mpich-1.2.7p , run on 4 nodes.

Are these results OK? I am going to do some phonon concerned
calculation. Are these divergence acceptable?

Thanks

Zhou bo
2009.7.27
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