[Pw_forum] discrepancy in tests

[ＷＡＮＧ ＹＵＡＮＱＩＮＧ]

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

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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

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