Hi EPW users,
My calculation stops with the error corrupted size vs prev_size as:
My input and output file is attached below:
Can you please suggest me how may I fix this?
Thank you
Best
Rijan
################################################################################
&inputph
recover=.true.
tr2_ph=1.0d-15,
prefix='scf',
amass(1)=178.49,
amass(2)= 127.60,
outdir='./',
fildyn='HfTe5.dyn.xml',
fildvscf='dvscf',
ldisp=.true.
epsil=.true.
nq1=4,
nq2=4,
nq3=2,
nmix_ph=12
/
&CONTROL
calculation = 'nscf'
pseudo_dir = '/lustre/scratch4/turquoise/rkarkee/pseudo_pbe'
outdir = './'
prefix = 'scf'
wf_collect=.true.
nstep=200
/
&SYSTEM
ecutwfc = 70,
ibrav = 0,
nat = 12,
ntyp = 2,
lspinorb=.true.
noncolin = .true.
vdw_corr='Grimme-D2'
nbnd=200
/
&ELECTRONS
conv_thr = 1.00000e-10
electron_maxstep = 200
mixing_beta = 0.2
diagonalization = "david"
/
&IONS
ion_dynamics='fire'
/
&CELL
!cell_dofree= '2Dxy'
press_conv_thr=0.01
/
ATOMIC_SPECIES
Hf 178.49 Hf.upf
Te 127.60 Te.upf
CELL_PARAMETERS (angstrom)
1.986290526 7.133125762 0.000000000
-1.986290526 7.133125762 0.000000000
0.000000000 0.000000000 13.590793271
ATOMIC_POSITIONS (crystal)
Hf 0.8185156643 0.8185156643 0.7500000000
Hf 0.1814843357 0.1814843357 0.2500000000
Te 0.7081381988 0.7081381988 0.5663333564
Te 0.2918618012 0.2918618012 0.0663333564
Te 0.7081381988 0.7081381988 0.9336666436
Te 0.2918618012 0.2918618012 0.4336666436
Te 0.4351577475 0.4351577475 0.8531097652
Te 0.5648422525 0.5648422525 0.3531097652
Te 0.4351577475 0.4351577475 0.6468902348
Te 0.5648422525 0.5648422525 0.1468902348
Te 0.1625555034 0.1625555034 0.7500000000
Te 0.8374444966 0.8374444966 0.2500000000
K_POINTS crystal
32
0.00000000 0.00000000 0.00000000 3.125000e-02
0.00000000 0.00000000 0.50000000 3.125000e-02
0.00000000 0.25000000 0.00000000 3.125000e-02
0.00000000 0.25000000 0.50000000 3.125000e-02
0.00000000 0.50000000 0.00000000 3.125000e-02
0.00000000 0.50000000 0.50000000 3.125000e-02
0.00000000 0.75000000 0.00000000 3.125000e-02
0.00000000 0.75000000 0.50000000 3.125000e-02
0.25000000 0.00000000 0.00000000 3.125000e-02
0.25000000 0.00000000 0.50000000 3.125000e-02
0.25000000 0.25000000 0.00000000 3.125000e-02
0.25000000 0.25000000 0.50000000 3.125000e-02
0.25000000 0.50000000 0.00000000 3.125000e-02
0.25000000 0.50000000 0.50000000 3.125000e-02
0.25000000 0.75000000 0.00000000 3.125000e-02
0.25000000 0.75000000 0.50000000 3.125000e-02
0.50000000 0.00000000 0.00000000 3.125000e-02
0.50000000 0.00000000 0.50000000 3.125000e-02
0.50000000 0.25000000 0.00000000 3.125000e-02
0.50000000 0.25000000 0.50000000 3.125000e-02
0.50000000 0.50000000 0.00000000 3.125000e-02
0.50000000 0.50000000 0.50000000 3.125000e-02
0.50000000 0.75000000 0.00000000 3.125000e-02
0.50000000 0.75000000 0.50000000 3.125000e-02
0.75000000 0.00000000 0.00000000 3.125000e-02
0.75000000 0.00000000 0.50000000 3.125000e-02
0.75000000 0.25000000 0.00000000 3.125000e-02
0.75000000 0.25000000 0.50000000 3.125000e-02
0.75000000 0.50000000 0.00000000 3.125000e-02
0.75000000 0.50000000 0.50000000 3.125000e-02
0.75000000 0.75000000 0.00000000 3.125000e-02
0.75000000 0.75000000 0.50000000 3.125000e-02
&inputepw
prefix='scf'
outdir='./'
elph=.true.
epbwrite=.true.
epbread=.false.
epwwrite=.true.
epwread=.false.
etf_mem=1
lpolar=.true.
vme='dipole'
nbndsub=3
bands_skipped='exclude_bands=1-178, 190-200'
wannierize=.true.
num_iter=50000
iprint=2
dis_win_max=12
dis_win_min=-1
proj(1)='Te:p'
proj(2)='Hf:d'
wdata(1)='bands_plot = .true.'
wdata(2)='begin kpoint_path'
wdata(3)=' X 0.5 0.0 0.0 G 0.0 0.0 0.0 '
wdata(4)=' G 0.0 0.0 0.0 X 0.5 0.0 0.0 '
wdata(5)=' Y 0.0 0.5 0.0 G 0.0 0.0 0.0 '
wdata(6)=' G 0.0 0.0 0.0 Y 0.0 0.5 0.0 '
wdata(7)=' Z 0.0 0.0 0.5 G 0.0 0.0 0.0 '
wdata(8)=' G 0.0 0.0 0.0 Z 0.0 0.0 0.5 '
wdata(9)='end kpoint_path'
wdata(10)='bands_plot_format = gnuplot'
wdata(11)='guiding_centres=.true.'
wdata(12)='dis_num_iter =5000'
wdata(13)='num_print_cycles =10'
wdata(14)='dis_mix_ratio =1.0'
wdata(15)='conv_tol=1E-12'
wdata(16)='use_ws_distance =T'
fsthick =100
degaussw=0.001
dvscf_dir='./save'
band_plot=.true.
filkf='./XGYGZ.txt'
filqf='./XGYGZ.txt'
nk1=4
nk2=4
nk3=2
nq1=4
nq2=4
nq3=2
/
############################################################################
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S. Ponce, E. R. Margine, C. Verdi, and F. Giustino,
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.5.7 starts on 14Jul2023 at 6: 7: 9
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 32 processors
MPI processes distributed on 1 nodes
K-points division: npool = 32
472358 MiB available memory on the printing compute node when the environment starts
Waiting for input...
Reading input from standard input
Title line not specified: using 'default'.
WARNING: The specified dis_win_min is ignored.
You should instead use bands_skipped = 'exclude_bands = ...'
to control the lower bound of band manifold.
No temperature supplied. Setting temps(:) to 300 K.
Reading xml data from directory:
./scf.save/
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 2245 2245 657 205449 205449 32301
Using Slab Decomposition
Reading collected, re-writing distributed wavefunctions
default
bravais-lattice index = 0
lattice parameter (a_0) = 13.9925 a.u.
unit-cell volume = 2598.9268 (a.u.)^3
number of atoms/cell = 12
number of atomic types = 2
kinetic-energy cut-off = 70.0000 Ry
charge density cut-off = 280.0000 Ry
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 13.99250 celldm(2)= 0.00000 celldm(3)= 0.00000
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 0.2683 0.9633 0.0000 )
a(2) = ( -0.2683 0.9633 0.0000 )
a(3) = ( 0.0000 0.0000 1.8355 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.8639 0.5190 -0.0000 )
b(2) = ( -1.8639 0.5190 0.0000 )
b(3) = ( 0.0000 -0.0000 0.5448 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (a_0 units)
1 Hf 178.4900 tau( 1) = ( -0.00000 1.57703 1.37661 )
2 Hf 178.4900 tau( 2) = ( 0.00000 0.34967 0.45887 )
3 Te 127.6000 tau( 3) = ( -0.00000 1.36437 1.03949 )
4 Te 127.6000 tau( 4) = ( 0.00000 0.56233 0.12175 )
5 Te 127.6000 tau( 5) = ( -0.00000 1.36437 1.71372 )
6 Te 127.6000 tau( 6) = ( 0.00000 0.56233 0.79598 )
7 Te 127.6000 tau( 7) = ( -0.00000 0.83842 1.56586 )
8 Te 127.6000 tau( 8) = ( -0.00000 1.08828 0.64812 )
9 Te 127.6000 tau( 9) = ( -0.00000 0.83842 1.18735 )
10 Te 127.6000 tau(10) = ( -0.00000 1.08828 0.26961 )
11 Te 127.6000 tau(11) = ( 0.00000 0.31320 1.37661 )
12 Te 127.6000 tau(12) = ( -0.00000 1.61350 0.45887 )
9 Sym.Ops. (with q -> -q+G )
G cutoff = 1388.6385 ( 205449 G-vectors) FFT grid: ( 75, 75,144)
number of k points= 32
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 0.0000000 0.2724092), wk = 0.0312500
k( 3) = ( -0.4659763 0.1297558 0.0000000), wk = 0.0312500
k( 4) = ( -0.4659763 0.1297558 0.2724092), wk = 0.0312500
k( 5) = ( -0.9319526 0.2595116 0.0000000), wk = 0.0312500
k( 6) = ( -0.9319526 0.2595116 0.2724092), wk = 0.0312500
k( 7) = ( -1.3979289 0.3892673 0.0000000), wk = 0.0312500
k( 8) = ( -1.3979289 0.3892673 0.2724092), wk = 0.0312500
k( 9) = ( 0.4659763 0.1297558 0.0000000), wk = 0.0312500
k( 10) = ( 0.4659763 0.1297558 0.2724092), wk = 0.0312500
k( 11) = ( 0.0000000 0.2595116 0.0000000), wk = 0.0312500
k( 12) = ( 0.0000000 0.2595116 0.2724092), wk = 0.0312500
k( 13) = ( -0.4659763 0.3892673 0.0000000), wk = 0.0312500
k( 14) = ( -0.4659763 0.3892673 0.2724092), wk = 0.0312500
k( 15) = ( -0.9319526 0.5190231 0.0000000), wk = 0.0312500
k( 16) = ( -0.9319526 0.5190231 0.2724092), wk = 0.0312500
k( 17) = ( 0.9319526 0.2595116 0.0000000), wk = 0.0312500
k( 18) = ( 0.9319526 0.2595116 0.2724092), wk = 0.0312500
k( 19) = ( 0.4659763 0.3892673 0.0000000), wk = 0.0312500
k( 20) = ( 0.4659763 0.3892673 0.2724092), wk = 0.0312500
k( 21) = ( 0.0000000 0.5190231 0.0000000), wk = 0.0312500
k( 22) = ( 0.0000000 0.5190231 0.2724092), wk = 0.0312500
k( 23) = ( -0.4659763 0.6487789 0.0000000), wk = 0.0312500
k( 24) = ( -0.4659763 0.6487789 0.2724092), wk = 0.0312500
k( 25) = ( 1.3979289 0.3892673 0.0000000), wk = 0.0312500
k( 26) = ( 1.3979289 0.3892673 0.2724092), wk = 0.0312500
k( 27) = ( 0.9319526 0.5190231 0.0000000), wk = 0.0312500
k( 28) = ( 0.9319526 0.5190231 0.2724092), wk = 0.0312500
k( 29) = ( 0.4659763 0.6487789 0.0000000), wk = 0.0312500
k( 30) = ( 0.4659763 0.6487789 0.2724092), wk = 0.0312500
k( 31) = ( 0.0000000 0.7785347 0.0000000), wk = 0.0312500
k( 32) = ( 0.0000000 0.7785347 0.2724092), wk = 0.0312500
PseudoPot. # 1 for Hf read from file:
/lustre/scratch4/turquoise/rkarkee/pseudo_pbe/Hf.upf
MD5 check sum: bde2e012f831674a856dc5e85ca34ee8
Pseudo is Norm-conserving + core correction, Zval = 12.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1716 points, 14 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
l(11) = 3
l(12) = 3
l(13) = 3
l(14) = 3
PseudoPot. # 2 for Te read from file:
/lustre/scratch4/turquoise/rkarkee/pseudo_pbe/Te.upf
MD5 check sum: d198e370297ac1d7edee156d0fe975c4
Pseudo is Norm-conserving + core correction, Zval = 16.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1324 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
EPW : 2.49s CPU 4.54s WALL
EPW : 4.74s CPU 6.81s WALL
-------------------------------------------------------------------
Wannierization on 4 x 4 x 2 electronic grid
-------------------------------------------------------------------
Spin CASE ( non-collinear )
Initializing Wannier90
Initial Wannier projections
( 0.70814 0.70814 0.56633) : l = 1 mr = 1
( 0.70814 0.70814 0.56633) : l = 1 mr = 1
( 0.70814 0.70814 0.56633) : l = 1 mr = 2
- Number of bands is ( 11)
- Number of total bands is (200)
- Number of excluded bands is (189)
- Number of wannier functions is ( 3)
- All guiding functions are given
Reading data about k-point neighbours
- All neighbours are found
AMN
k points = 32 in 32 pools
1 of 1 on ionode
corrupted size vs. prev_size
Program received signal SIGABRT: Process abort signal.
Backtrace for this error:
corrupted size vs. prev_size
Program received signal SIGABRT: Process abort signal.
Backtrace for this error:
corrupted size vs. prev_size
Program received signal SIGABRT: Process abort signal.
Backtrace for this error:
#0 0x7f41c70d6d6f in ???
#1 0x7f41c70d6cdb in ???
#2 0x7f41c70d8374 in ???
#3 0x7f41c711cb06 in ???
#4 0x7f41c7124b89 in ???
#5 0x7f41c7125455 in ???
#6 0x7f41c712699a in ???
#7 0x5a11bb in ???
#8 0x5a8074 in ???
#9 0x420e5e in ???
#10 0x40653f in ???
#11 0x40633c in ???
###############################################################################################
corrupted size vs. prev_size
Moderator: stiwari