Dear all, I have successfully(?) compiled Quantum Espresso-5.1. I used the ./configure and make all command to install the software. However, previously, there is some problem in the make stage. Then I replace "openmpi" with "intelmpi" in the make.sys file, and it worked. I am not sure if it is OK since I am a beginner in computation.
Later, I do the check calculation. The results are pasted below. There is one big discrepancy in lda+u_force calculation (0.3476(ref) vs. 0.5302). So, I am worried about this problem. Does it mean the installation has some flaw? Thanks in advance. Yuanqing Wang \\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\ Checking atom...passed Checking atom-lsda...passed Downloading O.pbe-rrkjus.UPF to /home/users/xm5/espresso/espresso-5.1/pseudo/...success Checking atom-pbe...passed Checking atom-sigmapbe...passed Downloading O.blyp-mt.UPF to /home/users/xm5/espresso/espresso-5.1/pseudo/...success Downloading H.blyp-vbc.UPF to /home/users/xm5/espresso/espresso-5.1/pseudo/...success Checking b3lyp-h2o...passed Checking b3lyp-O...passed Downloading Pb.pz-d-van.UPF to /home/users/xm5/espresso/espresso-5.1/pseudo/...success Downloading Ti.pz-sp-van_ak.UPF to /home/users/xm5/espresso/espresso-5.1/pseudo/...success Downloading O.pz-van_ak.UPF to /home/users/xm5/espresso/espresso-5.1/pseudo/...success Checking berry...discrepancy in number of scf iterations detected Reference: 16, You got: 17 Checking berry, step 1 ...passed Checking berry, step 2 ...passed Downloading N.pbe-kjpaw.UPF to /home/users/xm5/espresso/espresso-5.1/pseudo/...success Checking cluster1...passed Downloading H.pbe-kjpaw.UPF to /home/users/xm5/espresso/espresso-5.1/pseudo/...success Checking cluster2...discrepancy in force detected Reference: 0.5354, You got: 0.5355 Downloading O.pbe-kjpaw.UPF to /home/users/xm5/espresso/espresso-5.1/pseudo/...success Checking cluster3...discrepancy in number of scf iterations detected Reference: 7, You got: 4 discrepancy in force detected Reference: 0.1821, You got: 0.1822 Checking cluster4...discrepancy in total energy detected Reference: -32.344832, You got: -32.344833 Downloading Si.pz-vbc.UPF to /home/users/xm5/espresso/espresso-5.1/pseudo/...success Checking dft10...passed Checking dft11...passed Checking dft1...passed Checking dft2...passed Checking dft3...passed Checking dft4...passed Checking dft5...passed Checking dft6...passed Checking dft7...passed Checking dft8...discrepancy in total energy detected Reference: -15.653555, You got: -15.653554 Checking dft9...passed Downloading C.pz-rrkjus.UPF to /home/users/xm5/espresso/espresso-5.1/pseudo/...success Downloading Ni.pz-nd-rrkjus.UPF to /home/users/xm5/espresso/espresso-5.1/pseudo/...success Checking dipole...passed Downloading Si.pbe-rrkj.UPF to /home/users/xm5/espresso/espresso-5.1/pseudo/...success Checking electric0...passed Checking electric1...passed Checking electric2...passed Checking eval_infix...passed Checking eval_infix, step 2 ...passed Checking gau-pbe-si111...passed Checking gau-pbe-si222...passed Checking gau-pbe-si444...passed Checking hse-si111...passed Checking hse-si222...passed Checking hse-si444...passed Downloading H.pz-vbc.UPF to /home/users/xm5/espresso/espresso-5.1/pseudo/...success Checking lattice-ibrav0-cell_parameters+a...passed Checking lattice-ibrav0-cell_parameters-ang...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-ibrav-12...passed Checking lattice-ibrav12...passed Checking lattice-ibrav-12-kauto...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 ... Downloading Fe.pz-nd-rrkjus.UPF to /home/users/xm5/espresso/espresso-5.1/pseudo/...success Checking lda+U_force...discrepancy in force detected Reference: 0.3476, You got: 0.5302 Checking lda+U_gamma...passed Checking lda+U...passed Checking lda+U-noU...passed Checking lda+U-user_ns...passed Checking lsda-cg...passed Checking lsda...passed 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...discrepancy in total energy detected Reference: -14.448080, You got: -14.448079 discrepancy in number of scf iterations detected Reference: 2, You got: 3 Downloading H.tpss-mt.UPF to /home/users/xm5/espresso/espresso-5.1/pseudo/...success Downloading C.tpss-mt.UPF to /home/users/xm5/espresso/espresso-5.1/pseudo/...success Checking metaGGA...discrepancy in number of scf iterations detected Reference: 8, You got: 18 discrepancy in force detected Reference: 0.2347, You got: 0.2348 Downloading Al.pz-vbc.UPF to /home/users/xm5/espresso/espresso-5.1/pseudo/...success 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 ... Downloading C.pbe-van_bm.UPF to /home/users/xm5/espresso/espresso-5.1/pseudo/...success Generating kernel table - May take several minutes...kernel table generated in /home/users/xm5/espresso/espresso-5.1/pseudo//vdW_kernel_table Checking vdw1...passed Checking vdw2...passed Downloading C.pbe-rrkjus.UPF to /home/users/xm5/espresso/espresso-5.1/pseudo/...success Checking vdw3...passed Checking vdw4...discrepancy in pressure detected Reference: 20.44, You got: 20.47 Checking vdw5...discrepancy in pressure detected Reference: -380.13, You got: -380.27 Checking vdw-d...passed Downloading C.pbe-mt_gipaw.UPF to /home/users/xm5/espresso/espresso-5.1/pseudo/...success Checking vdw-ts...discrepancy in total energy detected Reference: -44.618061, You got: -44.618132 discrepancy in number of scf iterations detected Reference: 6, You got: 5 discrepancy in force detected Reference: 0.0030, You got: 0.0033 discrepancy in pressure detected Reference: 186.83, You got: 188.29 Downloading C.pbe-n-kjpaw_psl.0.1.UPF to /home/users/xm5/espresso/espresso-5.1/pseudo/...success Checking xdm...passed Total wall time (s) spent in this run: 2003.07 Reference : 1287.04 \\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\ _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
