I posted previously about other issues concerning the input file of my problem. My system consist on a Ti-Pt phase with 70 atoms (at some point I have to increase the # of atoms in order to try another atom positions) and a triclinic crystal structure. Today I encounter a problem regarding zval-nelect_occ=charge that I don know how to solve it. My input is very simple, maybe I need to improve it but I don't know how either. I hope you can help me and advice me. (I am using a supercomputer to run my jobs)
The input file:
Code: Select all
ndtset 6
ecut: 10 ecut+ 2
#getwfk -1 # This is to speed up the calculation, by restarting
# from previous wavefunctions, transferred from the old
# to the new k-points.
#Definition of occupation numbers
occopt 4 #metallic occupation of levels. Cold smearing of N. Marzari
tsmear 0.05 #broadening of the occupation numbers
#Definition of the unit cell # triclinic
acell 15.1178 15.1178 44.5975365498
angdeg 88 89 120
spgroup 1
#Definition of the atom types
npsp 2 # 2 pseudopotentials
ntypat 2 # 2 type of atoms
znucl 22 78 # The keyword "znucl" refers to the atomic number of the
# possible type(s) of atom. The pseudopotential(s)
# mentioned in the "files" file must correspond
# to the type(s) of atom.
nband 250
#Definition of the atoms
natom 70 # 70 atoms
typat 40*1 30*2
xred 0.333333 0.666667 0.000 #Ti1
0.666667 0.333333 0.000 #Ti1
0.333333 0.666667 0.125 #Ti1
0.666667 0.333333 0.125 #Ti1
0.333333 0.666667 0.250 #Ti1
0.666667 0.333333 0.250 #Ti1
0.333333 0.666667 0.375 #Ti1
0.666667 0.333333 0.375 #Ti1
0.333333 0.666667 0.500 #Ti1
0.666667 0.333333 0.500 #Ti1
0.333333 0.666667 0.625 #Ti1
0.666667 0.333333 0.625 #Ti1
0.333333 0.666667 0.750 #Ti1
0.666667 0.333333 0.750 #Ti1
0.333333 0.666667 0.875 #Ti1
0.666667 0.333333 0.875 #Ti1
0.236000 0.000000 0.1875 #Ti1
0.236000 0.000000 0.4375 #Ti1
0.236000 0.000000 0.6875 #Ti1
0.236000 0.000000 0.9375 #Ti1
0.000000 0.236000 0.1875 #Ti1
0.000000 0.236000 0.4375 #Ti1
0.000000 0.236000 0.6875 #Ti1
0.000000 0.236000 0.9375 #Ti1
0.236000 0.236000 0.0625 #Ti1
0.236000 0.236000 0.3125 #Ti1
0.236000 0.236000 0.5625 #Ti1
0.236000 0.236000 0.8125 #Ti1
0.764000 0.000000 0.1875 #Ti1
0.764000 0.000000 0.4375 #Ti1
0.764000 0.000000 0.6875 #Ti1
0.764000 0.000000 0.9375 #Ti1
0.000000 0.764000 0.1875 #Ti1
0.000000 0.764000 0.4375 #Ti1
0.000000 0.764000 0.6875 #Ti1
0.000000 0.764000 0.9375 #Ti1
0.764000 0.764000 0.0625 #Ti1
0.764000 0.764000 0.3125 #Ti1
0.764000 0.764000 0.5625 #Ti1
0.764000 0.764000 0.8125 #Ti1
0.599500 0.000000 0.1875 #Pt1
0.599500 0.000000 0.4375 #Pt1
0.599500 0.000000 0.6875 #Pt1
0.000000 0.599500 0.0625 #Pt1
0.000000 0.599500 0.3125 #Pt1
0.000000 0.599500 0.5625 #Pt1
0.000000 0.599500 0.8125 #Pt1
0.599500 0.599500 0.0625 #Pt1
0.599500 0.599500 0.3125 #Pt1
0.599500 0.599500 0.5625 #Pt1
0.599500 0.599500 0.8125 #Pt1
0.400500 0.000000 0.1875 #Pt1
0.400500 0.000000 0.4375 #Pt1
0.400500 0.000000 0.6875 #Pt1
0.400500 0.000000 0.9375 #Pt1
0.000000 0.400500 0.0625 #Pt1
0.000000 0.400500 0.3125 #Pt1
0.000000 0.400500 0.5625 #Pt1
0.000000 0.400500 0.8125 #Pt1
0.400500 0.400500 0.0625 #Pt1
0.400500 0.400500 0.3125 #Pt1
0.400500 0.400500 0.5625 #Pt1
0.400500 0.400500 0.8125 #Pt1
0.200000 0.000000 0.2500 #Pt1
0.800000 0.000000 0.2500 #Pt1
0.200000 0.000000 0.5000 #Pt1
0.800000 0.000000 0.5000 #Pt1
0.200000 0.000000 0.7500 #Pt1
0.800000 0.000000 0.7500 #Pt1
0.599500 0.000000 0.9375 #Pt1
#Definition of the k-point grid
ngkpt 14 14 14 # Definition of the different grids
#Exchange-correlation functional
ixc 1 # LDA Teter Pade parametrization
#Definition of the planewave basis set
#ecut 16.0 # Maximal kinetic energy cut-off, in Hartree
#Definition of the SCF procedure
nstep 100 # Maximal number of SCF cycles
toldfe 1.0d-6 # Will stop when, twice in a row, the difference
# between two consecutive evaluations of total energy
# differ by less than toldfe (in Hartree)
# This value is way too large for most realistic studies of materialsand the log file, not the entire file because is very long, so I put some pieces:
Code: Select all
ABINIT
Give name for formatted input file:
tipt43_3.in
Give name for formatted output file:
tipt43_3.out
Give root name for generic input files:
tipt43_3xi
Give root name for generic output files:
tipt43_3o
Give root name for generic temporary files:
tipt43_3
-P-0018 leave_test : synchronization done...
-P-0010 leave_test : synchronization done...
-P-0017 leave_test : synchronization done...
-P-0013 leave_test : synchronization done...
-P-0009 leave_test : synchronization done...
-P-0011 leave_test : synchronization done...
-P-0014 leave_test : synchronization done...
-P-0012 leave_test : synchronization done...
-P-0008 leave_test : synchronization done...
-P-0003 leave_test : synchronization done...
-P-0002 leave_test : synchronization done...
-P-0001 leave_test : synchronization done...
-P-0005 leave_test : synchronization done...
-P-0030 leave_test : synchronization done...
-P-0024 leave_test : synchronization done...
-P-0029 leave_test : synchronization done...
-P-0031 leave_test : synchronization done...
-P-0026 leave_test : synchronization done...
-P-0027 leave_test : synchronization done...
-P-0025 leave_test : synchronization done...
-P-0028 leave_test : synchronization done...
-P-0019 leave_test : synchronization done...
-P-0021 leave_test : synchronization done...
-P-0000 leave_test : synchronization done...
-P-0004 leave_test : synchronization done...
-P-0016 leave_test : synchronization done...
-P-0020 leave_test : synchronization done...
-P-0022 leave_test : synchronization done...
-P-0006 leave_test : synchronization done...
-P-0007 leave_test : synchronization done...
-P-0023 leave_test : synchronization done...
-P-0015 leave_test : synchronization done...
.Version 6.2.3 of ABINIT
.(MPI version, prepared for a x86_64_linux_intel11.1 computer)
.Copyright (C) 1998-2010 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read ~abinit/doc/users/acknowledgments.html for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .
.Starting date : Mon 29 Aug 2011.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
=== Build Information ===
Version : 6.2.3
Build target : x86_64_linux_intel11.1
Build date : 20101005
=== Compiler Suite ===
C compiler : gnu
CFLAGS : -lirc
C++ compiler : gnu11.1
CXXFLAGS : -g -O3 -fschedule-insns2 -march=nocona -mmmx -msse -msse2 -msse3 -mfpmath=sse
Fortran compiler : intel11.1
FCFLAGS : -lirc
FC_LDFLAGS : -static-libgcc -static-intel
=== Optimizations ===
Debug level : yes
Optimization level : standard
Architecture : intel_xeon
=== MPI ===
Parallel build : yes
Parallel I/O : no
=== Linear algebra ===
Library flavor : @linalg_flavor@
Use ScaLAPACK : no
=== Plug-ins ===
BigDFT : yes
ETSF I/O : no
LibXC : yes
FoX : no
NetCDF : yes
Wannier90 : yes
=== Experimental features ===
Bindings : no
Exports : no
GW double-precision : no
Macroave build : yes
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Default optimizations:
--- None ---
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
CPP options activated during the build:
CC_GNU CXX_GNU FC_INTEL
HAVE_BIGDFT HAVE_FC_ETIME HAVE_FC_EXIT
HAVE_FC_FLUSH HAVE_FC_GETENV HAVE_FC_GETPID
HAVE_FC_ISO_C_BINDING HAVE_FC_LONG_LINES HAVE_FC_NULL
HAVE_LIBXC HAVE_MPI HAVE_MPI2
HAVE_NETCDF HAVE_OS_LINUX HAVE_STDIO_H
HAVE_WANNIER90 USE_MACROAVE
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- input file -> tipt43_3.in
- output file -> tipt43_3.out
- root for input files -> tipt43_3xi
- root for output files -> tipt43_3o
instrng : 117 lines of input have been read
iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 1 , psp file is /lustre/scratch/ktello/madagascar/22ti.4.hgh
iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 2 , psp file is /lustre/scratch/ktello/madagascar/78pt.10.hgh
read the values zionpsp= 4.0 , pspcod= 3 , lmax= 2
read the values zionpsp= 10.0 , pspcod= 3 , lmax= 2
inpspheads : deduce mpsang = 3, n1xccc = 0.
-P-0000 leave_test : synchronization done...
invars1m : enter jdtset= 1
invars1 : treat image number 1
ingeo : use angdeg to generate rprim.
symlatt : the Bravais lattice is aP (primitive triclinic)
xred is defined in input file
ingeo : takes atomic coordinates from input array xred
symlatt : the Bravais lattice is aP (primitive triclinic)
symlatt : the Bravais lattice is aP (primitive triclinic)
symspgr : the symmetry operation no. 1 is the identity
symspgr : spgroup= 1 P1 (=C1^1)
getkgrid : length of smallest supercell vector (bohr)= 2.116492E+02
Simple Lattice Grid
npfft, npband and npkpt 1 1 32
mpi_enreg%sizecart(1),np_fft 1 1
mpi_enreg%sizecart(2),np_band 1 1
mpi_enreg%sizecart(3),np_kpt 32 32
in initmpi_grid : me_fft, me_band, me_kpt are 0 0
0
distrb2: WARNING -
nkpt*nsppol ( 1372) is not a multiple of nproc_kpt ( 32)
The k-point parallelisation is not efficient.
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 43 and mkmem = 1372, ground state wf handled in core.
Resetting mkmem to nkpt_me to save memory space.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 43 and mkqmem = 1372, ground state wf handled in core.
Resetting mkqmem to nkpt_me to save memory space.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 43 and mk1mem = 1372, ground state wf handled in core.
Resetting mk1mem to nkpt_me to save memory space.
invars1m : enter jdtset= 2
invars1 : treat image number 1
ingeo : use angdeg to generate rprim.
distrb2: WARNING -
nkpt*nsppol ( 1372) is not a multiple of nproc_kpt ( 32)
The k-point parallelisation is not efficient.
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 43 and mkmem = 1372, ground state wf handled in core.
Resetting mkmem to nkpt_me to save memory space.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 43 and mkqmem = 1372, ground state wf handled in core.
Resetting mkqmem to nkpt_me to save memory space.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 43 and mk1mem = 1372, ground state wf handled in core.
Resetting mk1mem to nkpt_me to save memory space.
DATASET 1 : space group P1 (# 1); Bravais aP (primitive triclinic)
getkgrid : length of smallest supercell vector (bohr)= 2.116492E+02
Simple Lattice Grid
chkneu : initialized the occupation numbers for occopt= 4
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
chkneu: nelect_occ= 0.46000000E+03, zval= 0.46000000E+03,
and input value of charge= 0.00000000000000E+00,
nelec_occ is computed from occ and wtk
zval is nominal charge of all nuclei, computed from zion (read in psp),
charge is an input variable (usually 0).
WARNING - These should obey zval-nelect_occ=charge to better than 0.10E-10
Action : check input file for occ,wtk, and charge.
Note that wtk is NOT automatically normalized when occopt=2,
but IS automatically normalized otherwise.
For input ecut= 1.000000E+01 best grid ngfft= 45 45 128
max ecut= 1.016585E+01
==== FFT mesh ====
FFT mesh divisions ........................ 45 45 128
Augmented FFT divisions ................... 45 45 128
FFT algorithm ............................. 112
FFT cache size ............................ 16
getmpw: optimal value of mpw= 13356
getdim_nloc : enter
pspheads(1)%nproj(0:3)= 3 2 1 0
getdim_nloc : deduce lmnmax = 18, lnmax = 6,
lmnmaxso= 34, lnmaxso= 10.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 xclevel = 1
lmnmax = 6 lnmax = 6 mband = 250 mffmem = 1
P mgfft = 128 mkmem = 43 mpssoang= 3 mpw = 13356
mqgrid = 3001 natom = 70 nfft = 259200 nkpt = 1372
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 1 n1xccc = 0 ntypat = 2 occopt = 4
================================================================================
P This job should need less than 2857.419 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 270.163 Mbytes ; DEN or POT disk file : 1.980 Mbytes.
================================================================================
Biggest array : f_fftgr(disk), with 31.6426 MBytes.
-P-0000 leave_test : synchronization done...
memana : allocated an array of 31.643 Mbytes, for testing purposes.
memana : allocated 2857.419 Mbytes, for testing purposes.
The job will continue.
The optimization stopped in the iteration 2 of DATASET 1.
I hope you can help me. I will greatly appreciate it.
Karem Tello
