[Pw_forum] LDA+U job does not start on QE 5.2.1
Reinaldo Pis Diez
reinaldo.pisdiez at gmail.com
Tue Jun 21 19:12:29 CEST 2016
Dear folks,
I'm trying to run a vc-relax job in a TiO2 supercell with 72 atoms
(48 O + 24 Ti) including Hubbard's U for both Ti d states and O p
states using LDA and US pseudos. I must say that the same job
without U's ended normally. Actually I'm using the converged atomic
positions and cell parameters as input geometry for the LDA+U job.
I'm trying to run in parallel in different nodes of a cluster, using
only MPI in some cases and only openMP (in one node) in some others,
the nodes have 8 GB each. I always have the same result: After
entering the Hubbard initialization part of the program the job ends
without much information about the crash (no CRASH file is created).
The final portion of the output is
N of occupied +U levels = 240.000000
--- exit write_ns ---
Atomic wfc used for LDA+U Projector are NOT orthogonalized
I attached both the input and the output to this mail. Could it be a
memory problem? Any hints to succeed with the job would be welcome.
I'm using 5.2.1 version of QE compiled with gfortran/gcc 4.4.7 under
CentOs 6.6, fftw-3.3.4 and openmpi-1.6.5.
Regards,
Reinaldo
Reinaldo Pis Diez
PhD in Chemistry
Principal Researcher - CONICET (Argentina)
Associated Professor - UNLP (Argentina)
Email: pis_diez.at.quimica.unlp.edu.ar
Tel: +54 221 424 0172
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&CONTROL
calculation = 'vc-relax'
verbosity = 'high'
prefix = 'TiO2'
pseudo_dir = '../../Pseudos'
outdir = '/tmp'
restart_mode = 'from_scratch'
etot_conv_thr = 1.d-4
forc_conv_thr = 1.d-3
tstress = .true.
/
!****************************************
! tprnfor = .true.
!****************************************
&SYSTEM
ibrav = 6
celldm(1) = 17.170283
celldm(3) = 0.96280655
nat = 72
ntyp = 2
ecutwfc = 70.D0
ecutrho = 560.D0
input_dft = 'pz'
lda_plus_u = .true.
Hubbard_U(1) = 8.00
Hubbard_U(2) = 7.00
/
!****************************************
!nspin = 2
!occupations = 'smearing'
!smearing = 'gaussian'
!degauss = 0.01
!starting_magnetization(1) = 0.7
!****************************************
&ELECTRONS
conv_thr = 1.D-6
mixing_beta = 0.80
/
!****************************************
&IONS
ion_dynamics = 'bfgs'
/
!****************************************
&CELL
cell_dynamics = 'bfgs'
/
!****************************************
ATOMIC_SPECIES
Ti 47.90 Ti.pz-sp-van_ak.UPF
O 16.00 O.pz-van_ak.UPF
!****************************************
ATOMIC_POSITIONS (angstrom)
Ti 0.000000000 0.000000000 0.000000000
O 1.380382588 1.380382588 -0.000000000
Ti 2.271527913 2.271527913 1.458027019
O 3.162670506 3.162670506 0.000000000
O 0.891141247 3.651911843 1.458026569
O 3.651911843 0.891141247 1.458026569
Ti 0.000000000 0.000000000 2.916057993
O 1.380379774 1.380379774 2.916056474
Ti 2.271524747 2.271524747 4.374087505
O 3.162672846 3.162672846 2.916053494
O 0.891143797 3.651909045 4.374087505
O 3.651909045 0.891143797 4.374087505
Ti 0.000000000 0.000000000 5.832117018
O 1.380379774 1.380379774 5.832118537
Ti 2.271527913 2.271527913 7.290147992
O 3.162672846 3.162672846 5.832121516
O 0.891141247 3.651911843 7.290148442
O 3.651911843 0.891141247 7.290148442
Ti 0.000000380 4.543059531 0.000000000
O 1.380385265 5.923444731 0.000000000
Ti 2.271524207 6.814595614 1.458027435
O 3.162675091 7.705734557 -0.000000000
O 0.891144497 8.194975324 1.458025312
O 3.651914495 5.434205327 1.458024243
Ti 0.000000380 4.543059531 2.916054396
O 1.380380038 5.923447647 2.916053833
Ti 2.271527465 6.814592357 4.374087505
O 3.162672175 7.705739783 2.916053833
O 0.891145571 8.194974250 4.374087505
O 3.651910218 5.434209604 4.374087505
Ti 0.000000380 4.543059531 5.832120615
O 1.380380038 5.923447647 5.832121178
Ti 2.271524207 6.814595614 7.290147575
O 3.162672175 7.705739783 5.832121178
O 0.891144497 8.194975324 7.290149699
O 3.651914495 5.434205327 7.290150768
Ti 4.543059531 0.000000380 0.000000000
O 5.923444731 1.380385265 -0.000000000
Ti 6.814595614 2.271524207 1.458027435
O 7.705734557 3.162675091 0.000000000
O 5.434205327 3.651914495 1.458024243
O 8.194975324 0.891144497 1.458025312
Ti 4.543059531 0.000000380 2.916054396
O 5.923447647 1.380380038 2.916053833
Ti 6.814592357 2.271527465 4.374087505
O 7.705739783 3.162672175 2.916053833
O 5.434209604 3.651910218 4.374087505
O 8.194974250 0.891145571 4.374087505
Ti 4.543059531 0.000000380 5.832120615
O 5.923447647 1.380380038 5.832121178
Ti 6.814595614 2.271524207 7.290147575
O 7.705739783 3.162672175 5.832121178
O 5.434205327 3.651914495 7.290150768
O 8.194975324 0.891144497 7.290149699
Ti 4.543059911 4.543059911 0.000000000
O 5.923449315 5.923449315 0.000000000
Ti 6.814591909 6.814591909 1.458027019
O 7.705737233 7.705737233 -0.000000000
O 5.434207979 8.194978575 1.458026569
O 8.194978575 5.434207979 1.458026569
Ti 4.543059911 4.543059911 2.916051539
O 5.923446976 5.923446976 2.916053494
Ti 6.814595074 6.814595074 4.374087505
O 7.705740048 7.705740048 2.916056474
O 5.434210776 8.194976025 4.374087505
O 8.194976025 5.434210776 4.374087505
Ti 4.543059911 4.543059911 5.832123472
O 5.923446976 5.923446976 5.832121516
Ti 6.814591909 6.814591909 7.290147992
O 7.705740048 7.705740048 5.832118537
O 5.434207979 8.194978575 7.290148442
O 8.194978575 5.434207979 7.290148442
!****************************************
K_POINTS automatic
8 8 8 1 1 1
!****************************************
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