[Q-e-developers] Fwd: RESULTS OF DAILY QE TEST

[Paolo Giannozzi]

Still a problem with tetrahedra and with CP. I am also puzzled by
the extreme sensitivity of the number of scf iterations in LDA+U

P.
----------  Forwarded Message  ----------

Subject: RESULTS OF DAILY QE TEST
Date: Friday 20 August 2010 07:57
From: paolo.giannozzi at uniud.it
To: paolo.giannozzi at uniud.it

#
# CHECKOUT ESPRESSO
#
P Makefile
P CPV/chargedensity.f90
P Modules/input_parameters.f90
P Modules/read_namelists.f90
P Modules/xml_io_base.f90
P PH/phq_summary.f90
P PW/input.f90
P PW/kpoint_grid.f90
P PW/pw_restart.f90
P PW/pwcom.f90
P PW/setup.f90
P PW/symm_base.f90
P clib/md5_from_file.c
P doc-def/INPUT_PW.def
#
# CONFIGURE
#
#
# MAKE ALL
#
make all: success
Checking atom-lsda...passed
Checking atom-pbe...discrepancy in pressure detected
Reference: -14.44, You got: -14.43
Checking atom-sigmapbe...discrepancy in pressure detected
Reference: -15.02, You got: -15.03
Checking atom...passed
Checking berry...passed
Checking berry, step 2 ...passed
Checking cluster1...passed
Checking cluster2...discrepancy in force detected
Reference:   0.5354, You got:   0.5355
Checking cluster3...discrepancy in force detected
Reference:   0.1820, You got:   0.1821
Checking cluster4...passed
Checking dipole...passed
Checking electric0...passed
Checking electric1...passed
Checking electric2...passed
Checking eval_infix...discrepancy in total energy detected
Reference:   -15.794496, You got:   -15.791363
discrepancy in pressure detected
Reference: -30.30, You got: -29.49
Checking eval_infix, step 2 ...passed
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-ibrav1-kauto...passed
Checking lattice-ibrav1...passed
Checking lattice-ibrav10-kauto...discrepancy in total energy detected
Reference:    -2.231523, You got:    -2.231524
Checking lattice-ibrav10...passed
Checking lattice-ibrav11-kauto...passed
Checking lattice-ibrav11...passed
Checking lattice-ibrav12-kauto...passed
Checking lattice-ibrav12...passed
Checking lattice-ibrav13-kauto...passed
Checking lattice-ibrav13...passed
Checking lattice-ibrav14-kauto...passed
Checking lattice-ibrav14...passed
Checking lattice-ibrav2-kauto...discrepancy in total energy detected
Reference:    -2.234027, You got:    -2.234028
Checking lattice-ibrav2...passed
Checking lattice-ibrav3-kauto...passed
Checking lattice-ibrav3...passed
Checking lattice-ibrav4-kauto...passed
Checking lattice-ibrav4...passed
Checking lattice-ibrav5-kauto...passed
Checking lattice-ibrav5...passed
Checking lattice-ibrav6-kauto...passed
Checking lattice-ibrav6...passed
Checking lattice-ibrav7-kauto...passed
Checking lattice-ibrav7...passed
Checking lattice-ibrav8-kauto...passed
Checking lattice-ibrav8...passed
Checking lattice-ibrav9-kauto...passed
Checking lattice-ibrav9...passed
Checking lda+U-noU...discrepancy in total energy detected
Reference:  -174.824658, You got:  -174.824657
Checking lda+U-user_ns...passed
Checking lda+U...discrepancy in number of scf iterations detected
Reference: 15, You got: 26
Checking lda+U_force...discrepancy in force detected
Reference:   0.5445, You got:   0.5441
discrepancy in pressure detected
Reference: 362.42, You got: 363.08
Checking lda+U_gamma...discrepancy in number of scf iterations detected
Reference: 46, You got: 85
discrepancy in force detected
Reference:   0.4682, You got:   0.4680
discrepancy in pressure detected
Reference: 549.51, You got: 547.20
Checking lsda-cg...discrepancy in total energy detected
Reference:   -85.723399, You got:   -85.723180
discrepancy in number of scf iterations detected
Reference: 9, You got: 8
Checking lsda-mixing_TF...discrepancy in total energy detected
Reference:   -85.723399, You got:   -85.723180
discrepancy in number of scf iterations detected
Reference: 7, You got: 9
Checking lsda-mixing_localTF...discrepancy in total energy detected
Reference:   -85.723399, You got:   -85.723180
discrepancy in number of scf iterations detected
Reference: 7, You got: 9
Checking lsda-mixing_ndim...discrepancy in total energy detected
Reference:   -85.723399, You got:   -85.723180
Checking lsda-nelup+neldw...discrepancy in total energy detected
Reference:   -85.578150, You got:   -85.578083
discrepancy in number of scf iterations detected
Reference: 6, You got: 7
Checking lsda-tot_magnetization...discrepancy in total energy detected
Reference:   -85.578150, You got:   -85.578083
discrepancy in number of scf iterations detected
Reference: 6, You got: 7
Checking lsda...discrepancy in total energy detected
Reference:   -85.723399, You got:   -85.723180
discrepancy in pressure detected
Reference: -14.96, You got: -13.49
Checking lsda, step 2 ...discrepancy in Fermi energy detected
Reference: 15.3379, You got: 15.3265
Checking md-pot_extrap1...discrepancy in total energy detected
Reference:   -14.448133, You got:   -14.448077
Checking md-pot_extrap2...discrepancy in total energy detected
Reference:   -14.448133, You got:   -14.448077
Checking md-wfc_extrap1...discrepancy in total energy detected
Reference:   -14.448135, You got:   -14.448079
Checking md-wfc_extrap2...discrepancy in total energy detected
Reference:   -14.448135, You got:   -14.448080
discrepancy in number of scf iterations detected
Reference: 3, You got: 2
Checking md...discrepancy in total energy detected
Reference:   -14.448135, You got:   -14.448079
Checking metaGGA...passed
Checking metal-fermi_dirac...discrepancy in total energy detected
Reference:    -4.208681, You got:    -4.208624
Checking metal-gaussian...discrepancy in total energy detected
Reference:    -4.185005, You got:    -4.184897
Checking metal-tetrahedra...discrepancy in total energy detected
Reference:    -4.184819, You got:    -4.184816
Checking metal-tetrahedra, step 2 ...FAILED with error condition!
Input: metal-tetrahedra.in2, Output: metal-tetrahedra.out2, Reference:
 metal-tetrahedra.ref2 Aborting
Checking h2o-mt-blyp....1..2..3..4.
 1 passed
 2 passed
 3 passed
 4 passed
Checking o2-us-para-pbe....1.FAILED with error condition!
Input: o2-us-para-pbe.in1, Output: o2-us-para-pbe.out1, Reference:
 o2-us-para-pbe.ref1 Aborting
make[1]: Entering directory
 `/scratch/daily_test/espresso/TDDFPT/Examples/CH4' "../../../bin/pw.x" <
 CH4.pw-in > CH4.pw-out
"../../../bin/tddfpt.x" < CH4.tddfpt-st-in > CH4.tddfpt-st-out
Checking CH4.pw-out using CH4.pw-ref :  [OK]
Checking CH4.tddfpt-st-out using CH4.tddfpt-st-ref :  [OK]
make[1]: Leaving directory `/scratch/daily_test/espresso/TDDFPT/Examples/CH4'
make[1]: Entering directory
 `/scratch/daily_test/espresso/TDDFPT/Examples/SiH4' "../../../bin/pw.x" <
 SiH4.pw-in > SiH4.pw-out
"../../../bin/tddfpt.x" < SiH4.tddfpt-st-in > SiH4.tddfpt-st-out
Checking SiH4.pw-out using SiH4.pw-ref :  [OK]
Checking SiH4.tddfpt-st-out using SiH4.tddfpt-st-ref :  [OK]
make[1]: Leaving directory
 `/scratch/daily_test/espresso/TDDFPT/Examples/SiH4' make[1]: Entering
 directory `/scratch/daily_test/espresso/TDDFPT/Examples/Benzene'
 "../../../bin/pw.x" < Benzene.pw-in > Benzene.pw-out
"../../../bin/tddfpt.x" < Benzene.tddfpt-st-in > Benzene.tddfpt-st-out
Checking Benzene.pw-out using Benzene.pw-ref :  [OK]
Checking Benzene.tddfpt-st-out using Benzene.tddfpt-st-ref :  [OK]
make[1]: Leaving directory
 `/scratch/daily_test/espresso/TDDFPT/Examples/Benzene'

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-- 
Paolo Giannozzi, Democritos and Udine University