Thank you for your help; I will try my calculations with the coming version..
Unfortunately, there's yet another problem...
I wanted to test if my actual calculation generally runs stable but there's an error within NetCDF:
___ __ _____ __ __ _____ _____
| Y || _ || Y || _ \ | _ |
| | ||. | ||. ||. | / |. | |
\_ _/ |. _ ||.\_/ ||. _ \ |. | |
|: | |: | ||: | ||: | \|: | |
|::| |:.|:.||:.|:.||::. /|::. |
`--" `-- --"`-- --"`-----" `-----"
<03s> P0024: [01] CPU structure, Files & I/O Directories
<04s> P0024: CPU-Threads:64(CPU)-1(threads)-1(threads@X)-1(threads@DIP)-1(threads@SE)-1(threads@RT)-1(threads@K)
<04s> P0024: CPU-Threads:X_q_0(environment)-1 8 8(CPUs)-k v c(ROLEs)
<04s> P0024: CPU-Threads:X_finite_q(environment)-1 1 8 8(CPUs)-q k v c(ROLEs)
<04s> P0024: [02] CORE Variables Setup
<04s> P0024: [02.01] Unit cells
<04s> P0024: [02.02] Symmetries
<05s> P0024: [02.03] RL shells
<05s> P0024: [02.04] K-grid lattice
<06s> P0024: [02.05] Energies [ev] & Occupations
<08s> P0024: [03] Transferred momenta grid
<08s> P0024: Reading kindx_fragment_1
<08s> P0024: Reading kindx_fragment_2
<08s> P0024: [M 0.072 Gb] Alloc bare_qpg ( 0.056)
<08s> P0024: [04] External corrections
<09s> P0024: [05] External QP corrections (X)
<10s> P0024: [06] Optics
<10s> P0024: [PARALLEL Response_G_space_Zero_Momentum for CON bands on 8 CPU] Loaded/Total (Percentual): 26/205 (12%)
<11s> P0024: [PARALLEL Response_G_space_Zero_Momentum for VAL bands on 8 CPU] Loaded/Total (Percentual): 34/275 (12%)
<11s> P0024: Matrix Inversion uses 64 CPUs
<11s> P0024: Matrix Diagonalization uses 1 CPUs
<11s> P0024: [M 0.285 Gb] Alloc X ( 0.213)
<12s> P0024: [M 0.368 Gb] Alloc DIP_iR ( 0.083)
<12s> P0024: [M 1.277 Gb] Alloc WF ( 0.909)
<12s> P0024: [PARALLEL distribution for Wave-Function states] Loaded/Total (Percentual): 1680/13440 (12%)
<12s> P0024: [WF] Performing Wave-Functions I/O
<12s> P0024: [M 1.374 Gb] Alloc wf_disk ( 0.096)
<12s> P0024: Reading wf_fragments_1_3
<13s> P0024: Reading wf_fragments_1_4
<14s> P0024: Reading wf_fragments_2_3
<15s> P0024: Reading wf_fragments_2_4
<16s> P0024: Reading wf_fragments_3_3
<16s> P0024: Reading wf_fragments_3_4
<17s> P0024: Reading wf_fragments_4_3
<18s> P0024: Reading wf_fragments_4_4
<18s> P0024: Reading wf_fragments_5_3
<19s> P0024: Reading wf_fragments_5_4
<20s> P0024: Reading wf_fragments_6_3
<20s> P0024: Reading wf_fragments_6_4
<21s> P0024: Reading wf_fragments_7_3
<22s> P0024: Reading wf_fragments_7_4
<23s> P0024: Reading wf_fragments_8_3
<25s> P0024: Reading wf_fragments_8_4
<26s> P0024: Reading wf_fragments_9_3
<27s> P0024: Reading wf_fragments_9_4
<28s> P0024: Reading wf_fragments_10_3
<29s> P0024: Reading wf_fragments_10_4
<29s> P0024: Reading wf_fragments_11_3
<30s> P0024: Reading wf_fragments_11_4
<31s> P0024: Reading wf_fragments_12_3
<31s> P0024: Reading wf_fragments_12_4
<32s> P0024: Reading wf_fragments_13_3
<33s> P0024: Reading wf_fragments_13_4
<33s> P0024: Reading wf_fragments_14_3
<34s> P0024: Reading wf_fragments_14_4
<35s> P0024: [M 1.278 Gb] Free wf_disk ( 0.096)
<36s> P0024: [x,Vnl] computed using 1050 projectors
<36s> P0024: [WARNING] [x,Vnl] slows the Dipoles computation. To neglect it rename the ns.kb_pp file
<36s> P0024: [M 3.550 Gb] Alloc KBV ( 2.273)
<36s> P0024: Dipole (T): | | [000%] --(E) --(X)
<47s> P0024: [M 3.562 Gb] Alloc pp_kbs pp_kb pp_kbd ( 0.012)
<47s> P0024: Reading kb_pp_pwscf_fragment_1
<29m-54s> P0024: Dipole (T): |# | [002%] 29m-18s(E) 19h-31m-53s(X)
<58m-51s> P0024: Dipole (T): |## | [005%] 58m-15s(E) 19h-24m-44s(X)
<01h-23m-38s> P0024: Reading kb_pp_pwscf_fragment_2
<01h-27m-51s> P0024: Dipole (T): |### | [007%] 01h-27m-15s(E) 19h-23m-05s(X)
<01h-56m-44s> P0024: Dipole (T): |#### | [010%] 01h-56m-07s(E) 19h-20m-55s(X)
<02h-25m-37s> P0024: Dipole (T): |##### | [012%] 02h-25m-00s(E) 19h-20m-04s(X)
<02h-46m-17s> P0024: Reading kb_pp_pwscf_fragment_3
<02h-54m-38s> P0024: Dipole (T): |###### | [015%] 02h-54m-02s(E) 19h-20m-11s(X)
<03h-23m-32s> P0024: Dipole (T): |####### | [017%] 03h-22m-55s(E) 19h-19m-30s(X)
<03h-52m-29s> P0024: Dipole (T): |######## | [020%] 03h-51m-52s(E) 19h-19m-15s(X)
<04h-09m-00s> P0024: Reading kb_pp_pwscf_fragment_4
<04h-21m-32s> P0024: Dipole (T): |######### | [022%] 04h-20m-56s(E) 19h-19m-33s(X)
<04h-50m-24s> P0024: Dipole (T): |########## | [025%] 04h-49m-48s(E) 19h-19m-12s(X)
<05h-19m-24s> P0024: Dipole (T): |########### | [027%] 05h-18m-47s(E) 19h-19m-13s(X)
<05h-31m-47s> P0024: Reading kb_pp_pwscf_fragment_5
<05h-48m-24s> P0024: Dipole (T): |############ | [030%] 05h-47m-48s(E) 19h-19m-16s(X)
<06h-17m-23s> P0024: Dipole (T): |############# | [032%] 06h-16m-47s(E) 19h-19m-15s(X)
<06h-46m-13s> P0024: Dipole (T): |############## | [035%] 06h-45m-36s(E) 19h-18m-47s(X)
<06h-54m-27s> P0024: Reading kb_pp_pwscf_fragment_6
<07h-15m-11s> P0024: Dipole (T): |############### | [037%] 07h-14m-35s(E) 19h-18m-54s(X)
<07h-44m-10s> P0024: Dipole (T): |################ | [040%] 07h-43m-34s(E) 19h-18m-54s(X)
<08h-13m-00s> P0024: Dipole (T): |################# | [042%] 08h-12m-24s(E) 19h-18m-33s(X)
<08h-17m-07s> P0024: Reading kb_pp_pwscf_fragment_7
<08h-42m-02s> P0024: Dipole (T): |################## | [045%] 08h-41m-25s(E) 19h-18m-40s(X)
<09h-11m-09s> P0024: Dipole (T): |################### | [047%] 09h-10m-33s(E) 19h-18m-58s(X)
<09h-39m-58s> P0024: Dipole (T): |#################### | [050%] 09h-39m-21s(E) 19h-18m-43s(X)
<09h-39m-58s> P0024: Reading kb_pp_pwscf_fragment_8
<10h-09m-00s> P0024: Dipole (T): |##################### | [052%] 10h-08m-24s(E) 19h-18m-51s(X)
<10h-38m-00s> P0024: Dipole (T): |###################### | [055%] 10h-37m-24s(E) 19h-18m-53s(X)
<11h-02m-43s> P0024: Reading kb_pp_pwscf_fragment_9
<11h-07m-02s> P0024: Dipole (T): |####################### | [057%] 11h-06m-26s(E) 19h-18m-58s(X)
<11h-35m-55s> P0024: Dipole (T): |######################## | [060%] 11h-35m-18s(E) 19h-18m-47s(X)
<12h-04m-51s> P0024: Dipole (T): |######################### | [062%] 12h-04m-15s(E) 19h-18m-48s(X)
<12h-25m-30s> P0024: Reading kb_pp_pwscf_fragment_10
<12h-33m-54s> P0024: Dipole (T): |########################## | [065%] 12h-33m-18s(E) 19h-18m-54s(X)
<13h-02m-48s> P0024: Dipole (T): |########################### | [067%] 13h-02m-12s(E) 19h-18m-47s(X)
<13h-31m-45s> P0024: Dipole (T): |############################ | [070%] 13h-31m-09s(E) 19h-18m-44s(X)
<13h-48m-14s> P0024: Reading kb_pp_pwscf_fragment_11
<14h-00m-44s> P0024: Dipole (T): |############################# | [072%] 14h-00m-08s(E) 19h-18m-45s(X)
<14h-29m-36s> P0024: Dipole (T): |############################## | [075%] 14h-29m-00s(E) 19h-18m-40s(X)
<14h-58m-34s> P0024: Dipole (T): |############################### | [077%] 14h-57m-58s(E) 19h-18m-39s(X)
<15h-10m-59s> P0024: Reading kb_pp_pwscf_fragment_12
<15h-27m-34s> P0024: Dipole (T): |################################ | [080%] 15h-26m-58s(E) 19h-18m-41s(X)
<15h-56m-42s> P0024: Dipole (T): |################################# | [082%] 15h-56m-05s(E) 19h-18m-52s(X)
<16h-25m-02s> P0024: Dipole (T): |################################## | [085%] 16h-24m-26s(E) 19h-18m-07s(X)
<16h-33m-16s> P0024: Reading kb_pp_pwscf_fragment_13
<16h-53m-56s> P0024: Dipole (T): |################################### | [087%] 16h-53m-19s(E) 19h-18m-05s(X)
<17h-23m-00s> P0024: Dipole (T): |#################################### | [090%] 17h-22m-23s(E) 19h-18m-12s(X)
<17h-51m-46s> P0024: Dipole (T): |##################################### | [092%] 17h-51m-10s(E) 19h-17m-59s(X)
<17h-55m-53s> P0024: Reading kb_pp_pwscf_fragment_14
<18h-20m-41s> P0024: Dipole (T): |###################################### | [095%] 18h-20m-05s(E) 19h-17m-57s(X)
<18h-49m-47s> P0024: Dipole (T): |####################################### | [097%] 18h-49m-11s(E) 19h-18m-06s(X)
<19h-18m-33s> P0024: Dipole (T): |########################################| [100%] 19h-17m-57s(E) 19h-17m-57s(X)
<19h-18m-34s> P0024: [M 3.550 Gb] Free pp_kbs pp_kb pp_kbd ( 0.012)
<19h-18m-34s> P0024: [M 1.277 Gb] Free KBV ( 2.273)
<01d-00h-49m-26s> P0024: [M 0.368 Gb] Free WF ( 0.909)
<01d-00h-49m-26s> P0024: Writing dipoles_fragment_1
P0024: [ERROR] STOP signal received while in :[06] Optics
P0024: [ERROR][NetCDF] NetCDF: String match to name in use
I used this input and reduced the reciprocal lattice vectors from 2400 to 300.
Code: Select all
# __ __ ________ ___ __ __ _______ ______
# /_/\/_/\ /_______/\ /__//_//_/\ /_______/\ /_____/\
# \ \ \ \ \\::: _ \ \\::\| \| \ \\::: _ \ \\:::_ \ \
# \:\_\ \ \\::(_) \ \\:. \ \\::(_) \/_\:\ \ \ \
# \::::_\/ \:: __ \ \\:.\-/\ \ \\:: _ \ \\:\ \ \ \
# \::\ \ \:.\ \ \ \\. \ \ \ \\::(_) \ \\:\_\ \ \
# \__\/ \__\/\__\/ \__\/ \__\/ \_______\/ \_____\/
#
# GPL Version 4.0.1 Revision 88
# http://www.yambo-code.org
#
optics # [R OPT] Optics
chi # [R CHI] Dyson equation for Chi.
tddft # [R K] Use TDDFT kernel
X_q_0_CPU= "1 8 8" # [PARALLEL] CPUs for each role
X_q_0_ROLEs= "k v c" # [PARALLEL] CPUs roles (k,c,v)
X_q_0_nCPU_invert=0 # [PARALLEL] CPUs for matrix inversion
X_finite_q_CPU= "1 1 8 8" # [PARALLEL] CPUs for each role
X_finite_q_ROLEs= "q k v c" # [PARALLEL] CPUs roles (q,k,c,v)
X_finite_q_nCPU_invert=0 # [PARALLEL] CPUs for matrix inversion
Chimod= "LRC" # [X] IP/Hartree/ALDA/LRC/BSfxc
LRC_alpha=-0.480000 # [TDDFT] LRC alpha factor
NGsBlkXd= 300 RL # [Xd] Response block size 2400
% QpntsRXd
1 | 1 | # [Xd] Transferred momenta
%
% BndsRnXd
1 | 480 | # [Xd] Polarization function bands
%
% EnRngeXd
0.0000 | 12.0000 | eV # [Xd] Energy range
%
% DmRngeXd
0.15 | 0.15 | eV # [Xd] Damping range
%
ETStpsXd= 300 # [Xd] Total Energy steps
% LongDrXd
1.000000 | 0.000000 | 0.000000 | # [Xd] [cc] Electric Field
%
% XfnQP_E
1.4000 | 1.000000 | 1.000000 | # [EXTQP Xd] E parameters (c/v)
%
Is this a problem of the yambo code or of my netCDF installation?
netCDF was installed with large file support and yambo was started yambo -S.
The error does not occur with a unit cell with 10 atoms but with a supercell with 80 atoms.
If the problem is not yet known and if you want to reproduce the error I attached the quantum espresso files.
Best,
Michael
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