[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

-------------- next part --------------
A non-text attachment was scrubbed...
Name: tio2_72_8x8x8_lda+u_vc-relax.log
Type: text/x-log
Size: 57139 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160621/43393651/attachment.bin>
-------------- next part --------------
&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 
!****************************************


More information about the users mailing list