TDDFT ALDA calculation with Drude term met errors
Posted: Sun Jul 09, 2023 10:22 pm
Dear Yambo team,
I try to run tddft ALDA kernel to test the Drude term, but I got errors: "[WARNING]Allocation attempt of px%element_1D of zero size." Please see the log file below.
"
tang2017@perlmutter:login36:/pscratch/sd/t/tang2017/TiSe2_1T/2X2X2_supercell/SCAN_rVV10_relaxed_GGA_vdw_Exp/QE_noSOC/YAMBO/ALDA_Drude> cat LOG/l-alda_q100_optics_chi_tddft_CPU_1
__ __ ______ ____ _____
/\ \ /\ \\ _ \ /"\_/`\/\ _`\ /\ __`\
\ `\`\\/"/ \ \L\ \/\ \ \ \L\ \ \ \/\ \
`\ `\ /" \ \ __ \ \ \__\ \ \ _ <" \ \ \ \
`\ \ \ \ \ \/\ \ \ \_/\ \ \ \L\ \ \ \_\ \
\ \_\ \ \_\ \_\ \_\\ \_\ \____/\ \_____\
\/_/ \/_/\/_/\/_/ \/_/\/___/ \/_____/
<---> P1: [01] MPI/OPENMP structure, Files & I/O Directories
<---> P1-nid004745: MPI Cores-Threads : 64(CPU)-128(threads)
<---> P1-nid004745: [02] CORE Variables Setup
<---> P1-nid004745: [02.01] Unit cells
<---> P1-nid004745: [02.02] Symmetries
<---> P1-nid004745: [02.03] Reciprocal space
<---> P1-nid004745: [02.04] K-grid lattice
<---> P1-nid004745: Grid dimensions : 10 16 16
<---> P1-nid004745: [02.05] Energies & Occupations
<35s> P1-nid004745: [WARNING][X] Metallic system
<46s> P1-nid004745: [03] Transferred momenta grid and indexing
<46s> P1-nid004745: [MEMORY] Alloc bare_qpg( 1.368189 [Gb]) TOTAL: 1.514587 [Gb] (traced) 1.653084 [Gb] (memstat)
<52s> P1-nid004745: [04] Dipoles
<52s> P1-nid004745: DIPOLES parallel ENVIRONMENT is incomplete. Switching to defaults
<52s> P1-nid004745: [PARALLEL DIPOLES for K(ibz) on 8 CPU] Loaded/Total (Percentual):87/690(13%)
<52s> P1-nid004745: [WARNING]Allocation attempt of px%element_1D of zero size.
"
I think I did not set the variables relating to the Dipoles, please see attached tar file, which has all the files for this run except the SAVE folder.
Without the line "DrudeWXd= ( 0.0430225165 , 0.012398 ) eV # [Xd] Drude plasmon ", the run has no problem. With it, the errors occurred.
Please help me how to correctly run with Drude term.
Best,
Hong
I try to run tddft ALDA kernel to test the Drude term, but I got errors: "[WARNING]Allocation attempt of px%element_1D of zero size." Please see the log file below.
"
tang2017@perlmutter:login36:/pscratch/sd/t/tang2017/TiSe2_1T/2X2X2_supercell/SCAN_rVV10_relaxed_GGA_vdw_Exp/QE_noSOC/YAMBO/ALDA_Drude> cat LOG/l-alda_q100_optics_chi_tddft_CPU_1
__ __ ______ ____ _____
/\ \ /\ \\ _ \ /"\_/`\/\ _`\ /\ __`\
\ `\`\\/"/ \ \L\ \/\ \ \ \L\ \ \ \/\ \
`\ `\ /" \ \ __ \ \ \__\ \ \ _ <" \ \ \ \
`\ \ \ \ \ \/\ \ \ \_/\ \ \ \L\ \ \ \_\ \
\ \_\ \ \_\ \_\ \_\\ \_\ \____/\ \_____\
\/_/ \/_/\/_/\/_/ \/_/\/___/ \/_____/
<---> P1: [01] MPI/OPENMP structure, Files & I/O Directories
<---> P1-nid004745: MPI Cores-Threads : 64(CPU)-128(threads)
<---> P1-nid004745: [02] CORE Variables Setup
<---> P1-nid004745: [02.01] Unit cells
<---> P1-nid004745: [02.02] Symmetries
<---> P1-nid004745: [02.03] Reciprocal space
<---> P1-nid004745: [02.04] K-grid lattice
<---> P1-nid004745: Grid dimensions : 10 16 16
<---> P1-nid004745: [02.05] Energies & Occupations
<35s> P1-nid004745: [WARNING][X] Metallic system
<46s> P1-nid004745: [03] Transferred momenta grid and indexing
<46s> P1-nid004745: [MEMORY] Alloc bare_qpg( 1.368189 [Gb]) TOTAL: 1.514587 [Gb] (traced) 1.653084 [Gb] (memstat)
<52s> P1-nid004745: [04] Dipoles
<52s> P1-nid004745: DIPOLES parallel ENVIRONMENT is incomplete. Switching to defaults
<52s> P1-nid004745: [PARALLEL DIPOLES for K(ibz) on 8 CPU] Loaded/Total (Percentual):87/690(13%)
<52s> P1-nid004745: [WARNING]Allocation attempt of px%element_1D of zero size.
"
I think I did not set the variables relating to the Dipoles, please see attached tar file, which has all the files for this run except the SAVE folder.
Without the line "DrudeWXd= ( 0.0430225165 , 0.012398 ) eV # [Xd] Drude plasmon ", the run has no problem. With it, the errors occurred.
Please help me how to correctly run with Drude term.
Best,
Hong