Code: Select all
# scf.in
ndtset 2
acell 5.0289 5.8596 5.0715 angstrom
angdeg 90 91.519 90
ntypat 3
znucl 48 74 8
natom 12
typat 1 2 3 3 3 3 1 2 3 3 3 3
xred
0.500 0.3027 0.75
0.000 0.17847 0.25
0.242 0.372 0.384
0.202 0.096 0.951
0.758 0.372 0.116
0.798 0.096 0.549
0.500 0.6973 0.25
0.000 0.82153 0.75
0.758 0.628 0.616
0.798 0.904 0.049
0.242 0.628 0.884
0.202 0.904 0.451
ngkpt 3*2
shiftk2 3*0
nbdbuf2 7
nband2 73
ecut 10
pawecutdg 40
tolvrs 1d-7
nstep 50
tolwfr2 1d-8
istwfk2 *1
getden2 -1
prtden2 0
iscf2 -2
diemac 2.5and
Code: Select all
# mlwf.in
acell 5.0289 5.8596 5.0715 angstrom
angdeg 90 91.519 90
ntypat 3
znucl 48 74 8
natom 12
typat 1 2 3 3 3 3 1 2 3 3 3 3
xred
0.500 0.3027 0.75
0.000 0.17847 0.25
0.242 0.372 0.384
0.202 0.096 0.951
0.758 0.372 0.116
0.798 0.096 0.549
0.500 0.6973 0.25
0.000 0.82153 0.75
0.758 0.628 0.616
0.798 0.904 0.049
0.242 0.628 0.884
0.202 0.904 0.451
ngkpt 3*2
shiftk 3*0
nband 66
ecut 10
pawecutdg 40
tolwfr 1d-8
nstep 0
irdwfk 1
iscf -2
prtwant 2
w90iniprj 2
kptopt 3
istwfk *1The "scf.in" run is successful, but using "mlwf.in" ends with
Code: Select all
ABINIT
Give name for formatted input file:
mlwf.in
Give name for formatted output file:
mlwf.out
Give root name for generic input files:
mlwfi
Give root name for generic output files:
mlwfo
Give root name for generic temporary files:
tmp/tmp
leave_test : synchronization done...
.Version 7.0.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_intel12.1 computer)
.Copyright (C) 1998-2012 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 : Tue 11 Jun 2013.
- ( at 15h 9 )
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
=== Build Information ===
Version : 7.0.4
Build target : x86_64_linux_intel12.1
Build date : 20130419
=== Compiler Suite ===
C compiler : intel12.1
CFLAGS : -g -O2 -vec-report0
C++ compiler : gnu12.1
CXXFLAGS : -m64 -g -O2 -mtune=native -march=native -mfpmath=sse
Fortran compiler : intel12.1
FCFLAGS : -g -extend-source -vec-report0 -noaltparam -nofpscomp
FC_LDFLAGS : -static-intel -static-libgcc
=== Optimizations ===
Debug level : basic
Optimization level : standard
Architecture : amd_opteron
=== MPI ===
Parallel build : yes
Parallel I/O : yes
Time tracing : no
GPU support : no
=== Connectors / Fallbacks ===
Connectors on : yes
Fallbacks on : yes
DFT flavor : libxc-fallback+wannier90-fallback
FFT flavor : fftw3
LINALG flavor : mkl
MATH flavor : none
TIMER flavor : abinit
TRIO flavor : netcdf-fallback+etsf_io-fallback
=== Experimental features ===
Bindings : no
Exports : no
GW double-precision : no
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Default optimizations:
-O2
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
CPP options activated during the build:
CC_INTEL CXX_GNU FC_INTEL
HAVE_DFT_LIBXC HAVE_DFT_WANNIER90 HAVE_FC_ALLOCATABLE_DT...
HAVE_FC_CPUTIME HAVE_FC_EXIT HAVE_FC_GAMMA
HAVE_FC_ISO_C_BINDING HAVE_FC_NULL HAVE_FC_STREAM_IO
HAVE_FFT HAVE_FFT_FFTW3 HAVE_FFT_MPI
HAVE_FFT_SERIAL HAVE_LINALG HAVE_LINALG_SERIAL
HAVE_MPI HAVE_MPI2 HAVE_MPI_IO
HAVE_MPI_TYPE_CREATE_S... HAVE_NUMPY HAVE_OS_LINUX
HAVE_TIMER HAVE_TIMER_ABINIT HAVE_TIMER_MPI
HAVE_TIMER_SERIAL HAVE_TRIO_ETSF_IO HAVE_TRIO_NETCDF
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- input file -> mlwf.in
- output file -> mlwf.outJ
- root for input files -> mlwfi
- root for output files -> mlwfo
-instrng : 73 lines of input have been read from file mlwf.in
iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 1 , psp file is /gpfs/hpchome/raul_l/dft/CdWO4/datasets/Cd.PBEsol.abinit
iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 2 , psp file is /gpfs/hpchome/raul_l/dft/CdWO4/datasets/W.PBEsol.abinit
iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 3 , psp file is /gpfs/hpchome/raul_l/dft/CdWO4/datasets/O.PBEsol.abinit
read the values zionpsp= 20.0 , pspcod= 7 , lmax= 3
2 0. : shape_type,rshape
read the values zionpsp= 14.0 , pspcod= 7 , lmax= 3
2 0. : shape_type,rshape
read the values zionpsp= 6.0 , pspcod= 7 , lmax= 2
2 1.1403408301 : shape_type,rshape
inpspheads : deduce mpsang = 4, n1xccc = 1.
leave_test : synchronization done...
invars1m : enter jdtset= 0
invars1 : treat image number 1
ingeo : use angdeg to generate rprim.
symlatt : the Bravais lattice is mP (primitive monoclinic)
xred is defined in input file
ingeo : takes atomic coordinates from input array xred
symlatt : the Bravais lattice is mP (primitive monoclinic)
symlatt : the Bravais lattice is mP (primitive monoclinic)
symspgr : the symmetry operation no. 1 is the identity
symspgr : the symmetry operation no. 2 is an inversion
symaxes : the symmetry operation no. 3 is a 2-axis
symplanes : the symmetry operation no. 4 is an a,b, or c plane
symspgr : spgroup= 13 P2/c (=C2h^4)
getkgrid : length of smallest supercell vector (bohr)= 1.900649E+01
Simple Lattice Grid
getkgrid : length of smallest supercell vector (bohr)= 1.900649E+01
Simple Lattice Grid
dtset%nelect= 116.000000000000
chkneu : initialized the occupation numbers for occopt= 1
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 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00
mpi_setup : enter
mpi_setup : WARNING -
For non ground state calculation, set bandpp, npfft, npband, nspinor and npkpt to 1
mpi_setup1: mkmem undefined in the input file. Use default mkmem = nkpt
mpi_setup1: With nkpt_me= 8 and mkmem = 8, ground state wf handled in core.
mpi_setup1: mkqmem undefined in the input file. Use default mkqmem = nkpt
mpi_setup1: With nkpt_me= 8 and mkqmem = 8, ground state wf handled in core.
mpi_setup1: mk1mem undefined in the input file. Use default mk1mem = nkpt
mpi_setup1: With nkpt_me= 8 and mk1mem = 8, ground state wf handled in core.
getng is called for the coarse grid:
Subroutine Unknown:0:WARNING
The second and third dimension of the FFT grid, 0 0 were imposed to be multiple of the number of processors for the FFT, 1
For input ecut= 1.000000E+01 best grid ngfft= 30 32 30
max ecut= 1.030329E+01
==== FFT mesh ====
FFT mesh divisions ........................ 30 32 30
Augmented FFT divisions ................... 31 33 30
FFT algorithm ............................. 312
FFT cache size ............................ 16
getmpw: optimal value of mpw= 1540
getng is called for the fine grid:
Using supplied coarse mesh as initial guess.
For input ecut= 4.000000E+01 best grid ngfft= 60 64 60
max ecut= 4.121317E+01
==== FFT mesh ====
FFT mesh divisions ........................ 60 64 60
Augmented FFT divisions ................... 61 65 60
FFT algorithm ............................. 312
FFT cache size ............................ 16
Symmetries : space group P2/c (# 13); Bravais mP (primitive monocl.)
getdim_nloc : deduce lmnmax = 26, lnmax = 8,
lmnmaxso= 26, lnmaxso= 8.
setmqgrid : COMMENT -
The number of points "mqgrid" in reciprocal space used for the
description of the pseudopotentials has been set automatically
by abinit to : 3001.
setmqgrid : COMMENT -
The number of points "mqgriddg" in reciprocal space used for the
description of the pseudopotentials has been set automatically
by abinit to : 3153.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = -2 xclevel = 2
lmnmax = 26 lnmax = 8 mband = 66 mffmem = 1
P mgfft = 32 mkmem = 8 mpssoang= 4 mpw = 1540
mqgrid = 3153 natom = 12 nfft = 28800 nkpt = 8
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 4 n1xccc = 1 ntypat = 3 occopt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 64 nfftf = 230400
================================================================================
P This job should need less than 87.107 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 12.409 Mbytes ; DEN or POT disk file : 1.760 Mbytes.
================================================================================
Biggest array : pawfgrtab%gylm(gr), with 76.5897 MBytes.
leave_test : synchronization done...
memana : allocated an array of 76.590 Mbytes, for testing purposes.
memana : allocated 87.107 Mbytes, for testing purposes.
The job will continue.
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- accesswff0 = 0 , fftalg0 =312 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
These variables are accessible in NetCDF format (mlwfo_OUT.nc)
acell 9.5032437497E+00 1.1073039248E+01 9.5837460829E+00 Bohr
amu 1.12411000E+02 1.83850000E+02 1.59994000E+01
ecut 1.00000000E+01 Hartree
irdwfk 1
iscf -2
istwfk 1 1 1 1 1 1 1 1
ixc -116133
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptopt 3
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.90064875E+01
P mkmem 8
natom 12
nband 66
nbdbuf 2
ngfft 30 32 30
ngfftdg 60 64 60
nkpt 8
nstep 0
nsym 4
ntypat 3
pawecutdg 4.00000000E+01 Hartree
prtwant 2
rprim 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.1232339957E-17 1.0000000000E+00 0.0000000000E+00
-2.6508445785E-02 6.2855514121E-17 9.9964858941E-01
spgroup 13
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
tolwfr 1.00000000E-08
typat 1 2 3 3 3 3 1 2 3 3 3 3
useylm 1
wtk 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
w90iniprj 2
xangst 2.4136218129E+00 1.7737009200E+00 3.8022883659E+00
-3.3609395700E-02 1.0457628120E+00 1.2674294553E+00
1.1653697682E+00 2.1797712000E+00 1.9467716433E+00
8.8798765876E-01 5.6252160000E-01 4.8213016479E+00
3.7963114404E+00 2.1797712000E+00 5.8808726726E-01
3.9392559670E+00 5.6252160000E-01 2.7832750838E+00
2.4808406043E+00 4.0858990800E+00 1.2674294553E+00
-1.0082818710E-01 4.8138371880E+00 3.8022883659E+00
3.7290926490E+00 3.6798288000E+00 3.1229461778E+00
4.0064747584E+00 5.2970784000E+00 2.4841617324E-01
1.0981509768E+00 3.6798288000E+00 4.4816305539E+00
9.5520645016E-01 5.2970784000E+00 2.2864427373E+00
xcart 4.5610842147E+00 3.3518089804E+00 7.1852836898E+00
-6.3512553364E-02 1.9762053146E+00 2.3950945633E+00
2.2022297055E+00 4.1191706004E+00 3.6788652492E+00
1.6780534844E+00 1.0630117678E+00 9.1109397186E+00
7.1739889375E+00 4.1191706004E+00 1.1113238774E+00
7.4441149450E+00 1.0630117678E+00 5.2596276609E+00
4.6881093215E+00 7.7212302678E+00 2.3950945633E+00
-1.9053766009E-01 9.0968339336E+00 7.1852836898E+00
7.0469638308E+00 6.9538686479E+00 5.9015130039E+00
7.5711400518E+00 1.0010027480E+01 4.6943853440E-01
2.0752045987E+00 6.9538686479E+00 8.4690543757E+00
1.8050785912E+00 1.0010027480E+01 4.3207505921E+00
xred 5.0000000000E-01 3.0270000000E-01 7.5000000000E-01
8.6736173799E-19 1.7847000000E-01 2.5000000000E-01
2.4200000000E-01 3.7200000000E-01 3.8400000000E-01
2.0200000000E-01 9.6000000000E-02 9.5100000000E-01
7.5800000000E-01 3.7200000000E-01 1.1600000000E-01
7.9800000000E-01 9.6000000000E-02 5.4900000000E-01
5.0000000000E-01 6.9730000000E-01 2.5000000000E-01
0.0000000000E+00 8.2153000000E-01 7.5000000000E-01
7.5800000000E-01 6.2800000000E-01 6.1600000000E-01
7.9800000000E-01 9.0400000000E-01 4.9000000000E-02
2.4200000000E-01 6.2800000000E-01 8.8400000000E-01
2.0200000000E-01 9.0400000000E-01 4.5100000000E-01
znucl 48.00000 74.00000 8.00000
================================================================================
leave_test : synchronization done...
chkinp: machine precision is 2.2204460492503131E-16
chkinp: Checking input parameters for consistency.
DATA TYPE INFORMATION:
REAL: Data type name: REAL(DP)
Kind value: 8
Precision: 15
Smallest nonnegligible quantity relative to 1: 0.22204460E-15
Smallest positive number: 0.22250739-307
Largest representable number: 0.17976931+309
INTEGER: Data type name: INTEGER(default)
Kind value: 4
Bit size: 32
Largest representable number: 2147483647
LOGICAL: Data type name: LOGICAL
Kind value: 4
CHARACTER: Data type name: CHARACTER Kind value: 1
==== OpenMP parallelism is OFF ====
==== Using MPI-2 specifications ====
MPI-IO support is ON
xmpi_tag_ub ................ 2147483647
xmpi_bsize_ch .............. 1
xmpi_bsize_int ............. 4
xmpi_bsize_sp .............. 4
xmpi_bsize_dp .............. 8
xmpi_bsize_spc ............. 8
xmpi_bsize_dpc ............. 16
xmpio_bsize_frm ............ 4
xmpi_address_kind .......... 8
xmpi_offset_kind ........... 8
MPI_WTICK .................. 1.000000000000000E-006
==== OpenMP parallelism is OFF ====
================================================================================
== DATASET 1 ==================================================================
- nproc = 1
setmqgrid : COMMENT -
The number of points "mqgrid" in reciprocal space used for the
description of the pseudopotentials has been set automatically
by abinit to : 3001.
setmqgrid : COMMENT -
The number of points "mqgriddg" in reciprocal space used for the
description of the pseudopotentials has been set automatically
by abinit to : 3153.
getdim_nloc : deduce lmnmax = 26, lnmax = 8,
lmnmaxso= 26, lnmaxso= 8.
Perdew, Burke & Ernzerhof SOL
JP Perdew, et al, Phys. Rev. Lett. 100, 136406 (2008)
Perdew, Burke & Ernzerhof SOL
JP Perdew, et al, Phys. Rev. Lett. 100, 136406 (2008)
Unit cell volume ucvol= 1.0081412E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.15190000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 32 30
ecut(hartree)= 10.000 => boxcut(ratio)= 2.03010
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 60 64 60
ecut(hartree)= 40.000 => boxcut(ratio)= 2.03010
- pspini: atom type 1 psp file is /gpfs/hpchome/raul_l/dft/CdWO4/datasets/Cd.PBEsol.abinit
- pspatm: opening atomic psp file /gpfs/hpchome/raul_l/dft/CdWO4/datasets/Cd.PBEsol.abinit
- Paw atomic data for element Cd - Generated by atompaw v3.0.1.9 & AtomPAW2Abinit v3.3.1
- 48.00000 20.00000 20130601 znucl, zion, pspdat
7***** 3 0 1472 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw5
basis_size (lnmax)= 8 (lmn_size= 26), orbitals= 0 0 0 1 1 2 2 3
Spheres core radius: rc_sph= 2.31456045
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1472 , AA= 0.13822E-03 BB= 0.66344E-02
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1467 , AA= 0.13822E-03 BB= 0.66344E-02
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1687 , AA= 0.13822E-03 BB= 0.66344E-02
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1761 , AA= 0.13822E-03 BB= 0.66344E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 3
Radial grid used for pseudo valence density is grid 4
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /gpfs/hpchome/raul_l/dft/CdWO4/datasets/W.PBEsol.abinit
- pspatm: opening atomic psp file /gpfs/hpchome/raul_l/dft/CdWO4/datasets/W.PBEsol.abinit
- Paw atomic data for element W - Generated by atompaw v3.0.1.9 & AtomPAW2Abinit v3.3.1
- 74.00000 14.00000 20130601 znucl, zion, pspdat
7***** 3 0 1481 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw5
basis_size (lnmax)= 7 (lmn_size= 25), orbitals= 0 0 1 1 2 2 3
Spheres core radius: rc_sph= 2.21039833
5 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1481 , AA= 0.92376E-04 BB= 0.68358E-02
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1476 , AA= 0.92376E-04 BB= 0.68358E-02
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1619 , AA= 0.92376E-04 BB= 0.68358E-02
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1696 , AA= 0.92376E-04 BB= 0.68358E-02
- mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size=1774 , AA= 0.92376E-04 BB= 0.68358E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
Radial grid used for pseudo valence density is grid 5
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
- pspini: atom type 3 psp file is /gpfs/hpchome/raul_l/dft/CdWO4/datasets/O.PBEsol.abinit
- pspatm: opening atomic psp file /gpfs/hpchome/raul_l/dft/CdWO4/datasets/O.PBEsol.abinit
- Paw atomic data for element O - Generated by atompaw v3.0.1.9 & AtomPAW2Abinit v3.3.1
- 8.00000 6.00000 20130601 znucl, zion, pspdat
7***** 2 0 879 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw5
basis_size (lnmax)= 5 (lmn_size= 13), orbitals= 0 0 1 1 2
Spheres core radius: rc_sph= 1.14958210
5 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 879 , AA= 0.10080E-02 BB= 0.80642E-02
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 874 , AA= 0.10080E-02 BB= 0.80642E-02
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 916 , AA= 0.10080E-02 BB= 0.80642E-02
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1142 , AA= 0.10080E-02 BB= 0.80642E-02
- mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size=1168 , AA= 0.10080E-02 BB= 0.80642E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 1.14034083
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
Radial grid used for pseudo valence density is grid 5
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
2.46165824E+04 ecore*ucvol(ha*bohr**3)
symatm: atom number 1 is reached starting at atom
1 7 1 7
symatm: atom number 2 is reached starting at atom
2 8 2 8
symatm: atom number 3 is reached starting at atom
3 9 5 11
symatm: atom number 4 is reached starting at atom
4 10 6 12
symatm: atom number 5 is reached starting at atom
5 11 3 9
symatm: atom number 6 is reached starting at atom
6 12 4 10
symatm: atom number 7 is reached starting at atom
7 1 7 1
symatm: atom number 8 is reached starting at atom
8 2 8 2
symatm: atom number 9 is reached starting at atom
9 3 11 5
symatm: atom number 10 is reached starting at atom
10 4 12 6
symatm: atom number 11 is reached starting at atom
11 5 9 3
symatm: atom number 12 is reached starting at atom
12 6 10 4
inwffil : examining the header of disk file mlwfi_WFK
================================================================================
- hdr_check: checking restart file header for consistency -
current calculation restart file
------------------- ------------
calculation expects a wf_planewave | input file contains a wf_planewave
. ABINIT code version 7.0.4 | ABINIT code version 7.0.4
. date 20130611 bantot 528 natom 12 | date 20130611 bantot 584 natom 12
nkpt 8 nsym 4 ngfft 60, 64, 60 | nkpt 8 nsym 4 ngfft 60, 64, 60
ntypat 3 ecut_eff 10.0000000 | ntypat 3 ecut_eff 10.0000000
usepaw 1 | usepaw 1
usewvl 0 | usewvl 0
rprimd: | rprimd:
9.5032437 0.0000000 0.0000000 | 9.5032437 0.0000000 0.0000000
0.0000000 11.0730392 0.0000000 | 0.0000000 11.0730392 0.0000000
-0.2540502 0.0000000 9.5803783 | -0.2540502 0.0000000 9.5803783
PAW: ecutdg 40.000000 | PAW: ecutdg 40.000000
nband: | nband:
66 66 66 66 66 66 66 66 | 73 73 73 73 73 73 73 73
hdr_check: WARNING -
kpt num 1 input nband= 66 not equal disk file nband= 73
hdr_check: WARNING -
kpt num 2 input nband= 66 not equal disk file nband= 73
hdr_check: WARNING -
kpt num 3 input nband= 66 not equal disk file nband= 73
hdr_check: WARNING -
kpt num 4 input nband= 66 not equal disk file nband= 73
hdr_check: WARNING -
kpt num 5 input nband= 66 not equal disk file nband= 73
hdr_check: WARNING -
kpt num 6 input nband= 66 not equal disk file nband= 73
hdr_check: WARNING -
kpt num 7 input nband= 66 not equal disk file nband= 73
hdr_check: WARNING -
kpt num 8 input nband= 66 not equal disk file nband= 73
symafm: | symafm:
1 1 1 1 | 1 1 1 1
symrel: | symrel:
1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-1 0 0 0 -1 0 0 0 -1 | -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 | -1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 1 | 1 0 0 0 -1 0 0 0 1
typat: | typat:
1 2 3 3 3 3 1 2 3 3 3 3 | 1 2 3 3 3 3 1 2 3 3 3 3
so_psp : | so_psp :
1 1 1 | 1 1 1
istwfk: | istwfk:
1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
kpt: | kpt:
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
0.5000000 0.0000000 0.0000000 | 0.5000000 0.0000000 0.0000000
0.0000000 0.5000000 0.0000000 | 0.0000000 0.5000000 0.0000000
0.5000000 0.5000000 0.0000000 | 0.5000000 0.5000000 0.0000000
0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000
wtk: | wtk:
0.125 0.125 0.125 0.125 0.125 | 0.125 0.125 0.125 0.125 0.125
tnons: | tnons:
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000
znucl: | znucl:
48.00 74.00 8.00 | 48.00 74.00 8.00
pseudopotential atom type 1: | pseudopotential atom type 1:
pspso 0 pspxc *** lmn_size 26 | pspso 0 pspxc *** lmn_size 26
pspdat ****** pspcod 7 zion 20.0 | pspdat ****** pspcod 7 zion 20.0
pseudopotential atom type 2: | pseudopotential atom type 2:
pspso 0 pspxc *** lmn_size 25 | pspso 0 pspxc *** lmn_size 25
pspdat ****** pspcod 7 zion 14.0 | pspdat ****** pspcod 7 zion 14.0
pseudopotential atom type 3: | pseudopotential atom type 3:
pspso 0 pspxc *** lmn_size 13 | pspso 0 pspxc *** lmn_size 13
pspdat ****** pspcod 7 zion 6.0 | pspdat ****** pspcod 7 zion 6.0
xred: | xred:
0.5000000 0.3027000 0.7500000 | 0.5000000 0.3027000 0.7500000
0.0000000 0.1784700 0.2500000 | 0.0000000 0.1784700 0.2500000
0.2420000 0.3720000 0.3840000 | 0.2420000 0.3720000 0.3840000
0.2020000 0.0960000 0.9510000 | 0.2020000 0.0960000 0.9510000
0.7580000 0.3720000 0.1160000 | 0.7580000 0.3720000 0.1160000
0.7980000 0.0960000 0.5490000 | 0.7980000 0.0960000 0.5490000
0.5000000 0.6973000 0.2500000 | 0.5000000 0.6973000 0.2500000
0.0000000 0.8215300 0.7500000 | 0.0000000 0.8215300 0.7500000
0.7580000 0.6280000 0.6160000 | 0.7580000 0.6280000 0.6160000
0.7980000 0.9040000 0.0490000 | 0.7980000 0.9040000 0.0490000
0.2420000 0.6280000 0.8840000 | 0.2420000 0.6280000 0.8840000
0.2020000 0.9040000 0.4510000 | 0.2020000 0.9040000 0.4510000
hdr_check: Wavefunction file is OK for direct restart of calculation
================================================================================
-inwffil : will read wavefunctions from disk file mlwfi_WFK
initwf : disk file gives npw= 1513 nband= 73 for kpt number= 1
initwf: COMMENT -
For kpt number 1 disk file has 73 bands
but input file gave nband= 66.
This is not fatal.
Bands are skipped or filled with random numbers.
initwf : 73 bands have been initialized from disk
initwf : disk file gives npw= 1516 nband= 73 for kpt number= 2
initwf: COMMENT -
For kpt number 2 disk file has 73 bands
but input file gave nband= 66.
This is not fatal.
Bands are skipped or filled with random numbers.
initwf : 73 bands have been initialized from disk
initwf : disk file gives npw= 1516 nband= 73 for kpt number= 3
initwf: COMMENT -
For kpt number 3 disk file has 73 bands
but input file gave nband= 66.
This is not fatal.
Bands are skipped or filled with random numbers.
initwf : 73 bands have been initialized from disk
initwf : disk file gives npw= 1524 nband= 73 for kpt number= 4
initwf: COMMENT -
For kpt number 4 disk file has 73 bands
but input file gave nband= 66.
This is not fatal.
Bands are skipped or filled with random numbers.
initwf : 73 bands have been initialized from disk
initwf : disk file gives npw= 1516 nband= 73 for kpt number= 5
initwf: COMMENT -
For kpt number 5 disk file has 73 bands
but input file gave nband= 66.
This is not fatal.
Bands are skipped or filled with random numbers.
initwf : 73 bands have been initialized from disk
initwf : disk file gives npw= 1540 nband= 73 for kpt number= 6
initwf: COMMENT -
For kpt number 6 disk file has 73 bands
but input file gave nband= 66.
This is not fatal.
Bands are skipped or filled with random numbers.
initwf : 73 bands have been initialized from disk
initwf : disk file gives npw= 1528 nband= 73 for kpt number= 7
initwf: COMMENT -
For kpt number 7 disk file has 73 bands
but input file gave nband= 66.
This is not fatal.
Bands are skipped or filled with random numbers.
initwf : 73 bands have been initialized from disk
initwf : disk file gives npw= 1532 nband= 73 for kpt number= 8
initwf: COMMENT -
For kpt number 8 disk file has 73 bands
but input file gave nband= 66.
This is not fatal.
Bands are skipped or filled with random numbers.
initwf : 73 bands have been initialized from disk
leave_test : synchronization done...
wfsinp: loop on k-points and spins done in parallel
pareigocc : MPI_ALLREDUCE
leave_test : synchronization done...
wfsinp: loop on k-points done in parallel
newkpt: loop on k-points done in parallel
leave_test : synchronization done...
pareigocc : MPI_ALLREDUCE
ioarr: reading density data
ioarr: file name is mlwfi_DEN
================================================================================
- hdr_check: checking restart file header for consistency -
current calculation restart file
------------------- ------------
calculation expects a density | input file contains a density
. ABINIT code version 7.0.4 | ABINIT code version 7.0.4
. date 20130611 bantot 528 natom 12 | date 20130611 bantot 120 natom 12
nkpt 8 nsym 4 ngfft 60, 64, 60 | nkpt 2 nsym 4 ngfft 60, 64, 60
ntypat 3 ecut_eff 10.0000000 | ntypat 3 ecut_eff 10.0000000
usepaw 1 | usepaw 1
usewvl 0 | usewvl 0
rprimd: | rprimd:
9.5032437 0.0000000 0.0000000 | 9.5032437 0.0000000 0.0000000
0.0000000 11.0730392 0.0000000 | 0.0000000 11.0730392 0.0000000
-0.2540502 0.0000000 9.5803783 | -0.2540502 0.0000000 9.5803783
PAW: ecutdg 40.000000 | PAW: ecutdg 40.000000
symafm: | symafm:
1 1 1 1 | 1 1 1 1
symrel: | symrel:
1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-1 0 0 0 -1 0 0 0 -1 | -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 | -1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 1 | 1 0 0 0 -1 0 0 0 1
typat: | typat:
1 2 3 3 3 3 1 2 3 3 3 3 | 1 2 3 3 3 3 1 2 3 3 3 3
so_psp : | so_psp :
1 1 1 | 1 1 1
tnons: | tnons:
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000
znucl: | znucl:
48.00 74.00 8.00 | 48.00 74.00 8.00
pseudopotential atom type 1: | pseudopotential atom type 1:
pspso 0 pspxc *** lmn_size 26 | pspso 0 pspxc *** lmn_size 26
pspdat ****** pspcod 7 zion 20.0 | pspdat ****** pspcod 7 zion 20.0
pseudopotential atom type 2: | pseudopotential atom type 2:
pspso 0 pspxc *** lmn_size 25 | pspso 0 pspxc *** lmn_size 25
pspdat ****** pspcod 7 zion 14.0 | pspdat ****** pspcod 7 zion 14.0
pseudopotential atom type 3: | pseudopotential atom type 3:
pspso 0 pspxc *** lmn_size 13 | pspso 0 pspxc *** lmn_size 13
pspdat ****** pspcod 7 zion 6.0 | pspdat ****** pspcod 7 zion 6.0
xred: | xred:
0.5000000 0.3027000 0.7500000 | 0.5000000 0.3027000 0.7500000
0.0000000 0.1784700 0.2500000 | 0.0000000 0.1784700 0.2500000
0.2420000 0.3720000 0.3840000 | 0.2420000 0.3720000 0.3840000
0.2020000 0.0960000 0.9510000 | 0.2020000 0.0960000 0.9510000
0.7580000 0.3720000 0.1160000 | 0.7580000 0.3720000 0.1160000
0.7980000 0.0960000 0.5490000 | 0.7980000 0.0960000 0.5490000
0.5000000 0.6973000 0.2500000 | 0.5000000 0.6973000 0.2500000
0.0000000 0.8215300 0.7500000 | 0.0000000 0.8215300 0.7500000
0.7580000 0.6280000 0.6160000 | 0.7580000 0.6280000 0.6160000
0.7980000 0.9040000 0.0490000 | 0.7980000 0.9040000 0.0490000
0.2420000 0.6280000 0.8840000 | 0.2420000 0.6280000 0.8840000
0.2020000 0.9040000 0.4510000 | 0.2020000 0.9040000 0.4510000
hdr_check: Density/Potential file is OK for restart of calculation
================================================================================
ioarr: data read from disk file mlwfi_DEN
================================================================================
FFT (fine) grid used in SCF cycle:
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 60 64 60
ecut(hartree)= 40.000 => boxcut(ratio)= 2.03010
ewald : nr and ng are 3 and 16
****** Psp strength Dij in Ha (atom 1) *****
3.08742 -1.25388 -6.10159 -0.00070 0.00000 0.00000 -0.00176 0.00000 0.00000 0.00000 0.00000 0.00002 ...
-1.25388 -2.79004 -10.40874 -0.00099 0.00000 0.00000 -0.00230 0.00000 0.00000 0.00000 0.00000 0.00002 ...
-6.10159 -10.40874 -2.21872 -0.00258 0.00000 0.00000 -0.00590 0.00000 0.00000 0.00000 0.00000 0.00005 ...
-0.00070 -0.00099 -0.00258 -1.03110 0.00000 0.00000 -2.33951 0.00000 0.00000 0.00000 0.00000 0.00027 ...
0.00000 0.00000 0.00000 0.00000 -1.03057 -0.00014 0.00000 -2.33828 -0.00029 0.00035 -0.00066 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00014 -1.03009 0.00000 -0.00029 -2.33718 -0.00073 0.00035 0.00000 ...
-0.00176 -0.00230 -0.00590 -2.33951 0.00000 0.00000 -4.74550 0.00000 0.00000 0.00000 0.00000 0.00063 ...
0.00000 0.00000 0.00000 0.00000 -2.33828 -0.00029 0.00000 -4.74271 -0.00061 0.00071 -0.00150 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00029 -2.33718 0.00000 -0.00061 -4.74020 -0.00161 0.00071 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00035 -0.00073 0.00000 0.00071 -0.00161 -0.24910 -0.00021 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00066 0.00035 0.00000 -0.00150 0.00071 -0.00021 -0.24948 0.00000 ...
0.00002 0.00002 0.00005 0.00027 0.00000 0.00000 0.00063 0.00000 0.00000 0.00000 0.00000 -0.24926 ...
... only 12 components have been written...
****** Psp strength Dij in Ha (atom 12) *****
1.14078 -0.01032 -0.00001 0.00026 -0.00046 -0.00001 0.00006 -0.00006 -0.00005 -0.00006 0.00008 -0.00011 ...
-0.01032 2.69227 -0.00001 0.00032 -0.00055 -0.00003 0.00063 -0.00107 -0.00008 -0.00010 0.00011 -0.00018 ...
-0.00001 -0.00001 -0.38881 0.00000 0.00001 0.00786 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00000 ...
0.00026 0.00032 0.00000 -0.38883 0.00001 0.00000 0.00788 0.00001 0.00000 0.00000 -0.00002 0.00003 ...
-0.00046 -0.00055 0.00001 0.00001 -0.38881 0.00000 0.00001 0.00787 0.00000 0.00000 -0.00002 -0.00002 ...
-0.00001 -0.00003 0.00786 0.00000 0.00000 -0.85577 -0.00001 0.00000 -0.00010 0.00007 0.00000 0.00000 ...
0.00006 0.00063 0.00000 0.00788 0.00001 -0.00001 -0.85578 -0.00002 0.00000 0.00000 0.00007 -0.00009 ...
-0.00006 -0.00107 0.00000 0.00001 0.00787 0.00000 -0.00002 -0.85577 0.00000 0.00000 0.00006 0.00006 ...
-0.00005 -0.00008 0.00003 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.14982 -0.00001 0.00000 0.00000 ...
-0.00006 -0.00010 -0.00002 0.00000 0.00000 0.00007 0.00000 0.00000 -0.00001 -0.14981 0.00000 0.00000 ...
0.00008 0.00011 0.00000 -0.00002 -0.00002 0.00000 0.00007 0.00006 0.00000 0.00000 -0.14981 0.00000 ...
-0.00011 -0.00018 0.00000 0.00003 -0.00002 0.00000 -0.00009 0.00006 0.00000 0.00000 0.00000 -0.14981 ...
... only 12 components have been written...
*** glibc detected *** /gpfs/hpchome/raul_l/local/abinit-7.0.4-vedur/bin/abinit: munmap_chunk(): invalid pointer: 0x0000000007b97010 ***
======= Backtrace: =========
/lib64/libc.so.6[0x3183475916]
/storage/software/intel_cluster_studio_2012.0.032/composer_xe_2011_sp1.6.233/compiler/lib/intel64/libifcore.so.5(for_deallocate+0xb9)[0x2af65a366ee9]
/storage/software/intel_cluster_studio_2012.0.032/composer_xe_2011_sp1.6.233/compiler/lib/intel64/libifcore.so.5(for_dealloc_allocatable+0x70)[0x2af65a366df0]
/gpfs/hpchome/raul_l/local/abinit-7.0.4-vedur/bin/abinit[0x11471fc]
/gpfs/hpchome/raul_l/local/abinit-7.0.4-vedur/bin/abinit[0x1129bef]
/gpfs/hpchome/raul_l/local/abinit-7.0.4-vedur/bin/abinit[0xc8a54e]
/gpfs/hpchome/raul_l/local/abinit-7.0.4-vedur/bin/abinit[0x53e41a]
/gpfs/hpchome/raul_l/local/abinit-7.0.4-vedur/bin/abinit[0x51d955]
/gpfs/hpchome/raul_l/local/abinit-7.0.4-vedur/bin/abinit[0x51e9be]
/gpfs/hpchome/raul_l/local/abinit-7.0.4-vedur/bin/abinit[0x4d9407]
/gpfs/hpchome/raul_l/local/abinit-7.0.4-vedur/bin/abinit[0x420db3]
/gpfs/hpchome/raul_l/local/abinit-7.0.4-vedur/bin/abinit[0x4122a6]
/gpfs/hpchome/raul_l/local/abinit-7.0.4-vedur/bin/abinit[0x409698]
/gpfs/hpchome/raul_l/local/abinit-7.0.4-vedur/bin/abinit[0x40788c]
/lib64/libc.so.6(__libc_start_main+0xfd)[0x318341ecdd]
/gpfs/hpchome/raul_l/local/abinit-7.0.4-vedur/bin/abinit[0x407789]
======= Memory map: ========
00400000-02045000 r-xp 00000000 00:1a 18551218 /gpfs/hpchome/raul_l/local/abinit-7.0.4-vedur/bin/abinit
02245000-023a7000 rw-p 01c45000 00:1a 18551218 /gpfs/hpchome/raul_l/local/abinit-7.0.4-vedur/bin/abinit
023a7000-05008000 rw-p 00000000 00:00 0
05d56000-096cc000 rw-p 00000000 00:00 0 [heap]
3183000000-3183020000 r-xp 00000000 fd:00 20709426 /lib64/ld-2.12.so
318321f000-3183220000 r--p 0001f000 fd:00 20709426 /lib64/ld-2.12.so
3183220000-3183221000 rw-p 00020000 fd:00 20709426 /lib64/ld-2.12.so
3183221000-3183222000 rw-p 00000000 00:00 0
3183400000-3183589000 r-xp 00000000 fd:00 20709509 /lib64/libc-2.12.so
3183589000-3183789000 ---p 00189000 fd:00 20709509 /lib64/libc-2.12.so
3183789000-318378d000 r--p 00189000 fd:00 20709509 /lib64/libc-2.12.so
318378d000-318378e000 rw-p 0018d000 fd:00 20709509 /lib64/libc-2.12.so
318378e000-3183793000 rw-p 00000000 00:00 0
3183800000-3183802000 r-xp 00000000 fd:00 20709606 /lib64/libdl-2.12.so
3183802000-3183a02000 ---p 00002000 fd:00 20709606 /lib64/libdl-2.12.so
3183a02000-3183a03000 r--p 00002000 fd:00 20709606 /lib64/libdl-2.12.so
3183a03000-3183a04000 rw-p 00003000 fd:00 20709606 /lib64/libdl-2.12.so
3183c00000-3183c17000 r-xp 00000000 fd:00 20709519 /lib64/libpthread-2.12.so
3183c17000-3183e17000 ---p 00017000 fd:00 20709519 /lib64/libpthread-2.12.so
3183e17000-3183e18000 r--p 00017000 fd:00 20709519 /lib64/libpthread-2.12.so
3183e18000-3183e19000 rw-p 00018000 fd:00 20709519 /lib64/libpthread-2.12.so
3183e19000-3183e1d000 rw-p 00000000 00:00 0
3184800000-3184807000 r-xp 00000000 fd:00 20709625 /lib64/librt-2.12.so
3184807000-3184a06000 ---p 00007000 fd:00 20709625 /lib64/librt-2.12.so
3184a06000-3184a07000 r--p 00006000 fd:00 20709625 /lib64/librt-2.12.so
3184a07000-3184a08000 rw-p 00007000 fd:00 20709625 /lib64/librt-2.12.so
3185000000-3185016000 r-xp 00000000 fd:00 20709698 /lib64/libgcc_s-4.4.6-20110824.so.1
3185016000-3185215000 ---p 00016000 fd:00 20709698 /lib64/libgcc_s-4.4.6-20110824.so.1
3185215000-3185216000 rw-p 00015000 fd:00 20709698 /lib64/libgcc_s-4.4.6-20110824.so.1
3946e00000-3946e83000 r-xp 00000000 fd:00 20709396 /lib64/libm-2.12.so
3946e83000-3947082000 ---p 00083000 fd:00 20709396 /lib64/libm-2.12.so
3947082000-3947083000 r--p 00082000 fd:00 20709396 /lib64/libm-2.12.so
3947083000-3947084000 rw-p 00083000 fd:00 20709396 /lib64/libm-2.12.so
2af657cba000-2af657cbb000 rw-p 00000000 00:00 0
2af657cd1000-2af657cd2000 rw-p 00000000 00:00 0
2af657cd8000-2af658266000 r-xp 00000000 00:13 489228905 /storage/software/intel_cluster_studio_2012.0.032/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_intel_lp64.so
2af658266000-2af658465000 ---p 0058e000 00:13 489228905 /storage/software/intel_cluster_studio_2012.0.032/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_intel_lp64.so
2af658465000-2af658473000 rw-p 0058d000 00:13 489228905 /storage/software/intel_cluster_studio_2012.0.032/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_intel_lp64.so
2af658473000-2af658478000 rw-p 00000000 00:00 0
2af658478000-2af65895b000 r-xp 00000000 00:13 489228915 /storage/software/intel_cluster_studio_2012.0.032/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_sequential.so
2af65895b000-2af658b5b000 ---p 004e3000 00:13 489228915 /storage/software/intel_cluster_studio_2012.0.032/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_sequential.so
2af658b5b000-2af658b67000 rw-p 004e3000 00:13 489228915 /storage/software/intel_cluster_studio_2012.0.032/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_sequential.so
2af658b67000-2af658b68000 rw-p 00000000 00:00 0
2af658b68000-2af65997e000 r-xp 00000000 00:13 489228899 /storage/software/intel_cluster_studio_2012.0.032/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_core.so
2af65997e000-2af659b7d000 ---p 00e16000 00:13 489228899 /storage/software/intel_cluster_studio_2012.0.032/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_core.so
2af659b7d000-2af659b90000 rw-p 00e15000 00:13 489228899 /storage/software/intel_cluster_studio_2012.0.032/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_core.so
2af659b90000-2af659ba1000 rw-p 00000000 00:00 0
2af659ba8000-2af659f0c000 r-xp 00000000 00:13 907460620 /storage/software/intel_cluster_studio_2012.0.032/impi/4.0.3.008/intel64/lib/libmpi.so.4.0
2af659f0c000-2af65a00b000 ---p 00364000 00:13 907460620 /storage/software/intel_cluster_studio_2012.0.032/impi/4.0.3.008/intel64/lib/libmpi.so.4.0
2af65a00b000-2af65a028000 rw-p 00363000 00:13 907460620 /storage/software/intel_cluster_studio_2012.0.032/impi/4.0.3.008/intel64/lib/libmpi.so.4.0
2af65a028000-2af65a073000 rw-p 00000000 00:00 0
2af65a078000-2af65a0a5000 r-xp 00000000 00:13 907460671 /storage/software/intel_cluster_studio_2012.0.032/impi/4.0.3.008/intel64/lib/libmpigf.so.4.0
2af65a0a5000-2af65a1a5000 ---p 0002d000 00:13 907460671 /storage/software/intel_cluster_studio_2012.0.032/impi/4.0.3.008/intel64/lib/libmpigf.so.4.0
2af65a1a5000-2af65a1a6000 rw-p 0002d000 00:13 907460671 /storage/software/intel_cluster_studio_2012.0.032/impi/4.0.3.008/intel64/lib/libmpigf.so.4.0
2af65a1a8000-2af65a1d5000 r-xp 00000000 00:13 908410944 /storage/software/intel_cluster_studio_2012.0.032/composer_xe_2011_sp1.6.233/compiler/lib/intel64/libifport.so.5
2af65a1d5000-2af65a2d4000 ---p 0002d000 00:13 908410944 /storage/software/intel_cluster_studio_2012.0.032/composer_xe_2011_sp1.6.233/compiler/lib/intel64/libifport.so.5
2af65a2d4000-2af65a2d7000 rw-p 0002c000 00:13 908410944 /storage/software/intel_cluster_studio_2012.0.032/composer_xe_2011_sp1.6.233/compiler/lib/intel64/libifport.so.5
2af65a2d7000-2af65a2de000 rw-p 00000000 00:00 0
2af65a2e0000-2af65a40b000 r-xp 00000000 00:13 908410936 /storage/software/intel_cluster_studio_2012.0.032/composer_xe_2011_sp1.6.233/compiler/lib/intel64/libifcore.so.5
2af65a40b000-2af65a50a000 ---p 0012b000 00:13 908410936 /storage/software/intel_cluster_studio_2012.0.032/composer_xe_2011_sp1.6.233/compiler/lib/intel64/libifcore.so.5
2af65a50a000-2af65a51b000 rw-p 0012a000 00:13 908410936 /storage/software/intel_cluster_studio_2012.0.032/composer_xe_2011_sp1.6.233/compiler/lib/intel64/libifcore.so.5
2af65a51b000-2af65a522000 rw-p 00000000 00:00 0
2af65a528000-2af65a7af000 r-xp 00000000 00:13 908410887 /storage/software/intel_cluster_studio_2012.0.032/composer_xe_2011_sp1.6.233/compiler/lib/intel64/libimf.so
2af65a7af000-2af65a8af000 ---p 00287000 00:13 908410887 /storage/software/intel_cluster_studio_2012.0.032/composer_xe_2011_sp1.6.233/compiler/lib/intel64/libimf.so
2af65a8af000-2af65a8f3000 rw-p 00287000 00:13 908410887 /storage/software/intel_cluster_studio_2012.0.032/composer_xe_2011_sp1.6.233/compiler/lib/intel64/libimf.so
2af65a8f8000-2af65af69000 r-xp 00000000 00:13 908410897 /storage/software/intel_cluster_studio_2012.0.032/composer_xe_2011_sp1.6.233/compiler/lib/intel64/libsvml.so
2af65af69000-2af65b069000 ---p 00671000 00:13 908410897 /storage/software/intel_cluster_studio_2012.0.032/composer_xe_2011_sp1.6.233/compiler/lib/intel64/libsvml.so
2af65b069000-2af65b06b000 rw-p 00671000 00:13 908410897 /storage/software/intel_cluster_studio_2012.0.032/composer_xe_2011_sp1.6.233/compiler/lib/intel64/libsvml.so
2af65b06b000-2af65b06c000 rw-p 00000000 00:00 0
2af65b070000-2af65b0b0000 r-xp 00000000 00:13 908410893 /storage/software/intel_cluster_studio_2012.0.032/composer_xe_2011_sp1.6.233/compiler/lib/intel64/libirc.so
2af65b0b0000-2af65b1af000 ---p 00040000 00:13 908410893 /storage/software/intel_cluster_studio_2012.0.032/composer_xe_2011_sp1.6.233/compiler/lib/intel64/libirc.so
2af65b1af000-2af65b1b2000 rw-p 0003f000 00:13 908410893 /storage/software/intel_cluster_studio_2012.0.032/composer_xe_2011_sp1.6.233/compiler/lib/intel64/libirc.so
2af65b1b2000-2af65b1b3000 rw-p 00000000 00:00 0
2af65b1b8000-2af65b6d2000 r-xp 00000000 00:13 907460696 /storage/software/intel_cluster_studio_2012.0.032/impi/4.0.3.008/intel64/lib/libmpi_dbg.so.4.0
2af65b6d2000-2af65b7d1000 ---p 0051a000 00:13 907460696 /storage/software/intel_cluster_studio_2012.0.032/impi/4.0.3.008/intel64/lib/libmpi_dbg.so.4.0
2af65b7d1000-2af65b7ed000 rw-p 00519000 00:13 907460696 /storage/software/intel_cluster_studio_2012.0.032/impi/4.0.3.008/intel64/lib/libmpi_dbg.so.4.0
2af65b7ed000-2af65b83a000 rw-p 00000000 00:00 0
2af65b840000-2af65b880000 r-xp 00000000 00:13 908410889 /storage/software/intel_cluster_studio_2012.0.032/composer_xe_2011_sp1.6.233/compiler/lib/intel64/libintlc.so.5
2af65b880000-2af65b97f000 ---p 00040000 00:13 908410889 /storage/software/intel_cluster_studio_2012.0.032/composer_xe_2011_sp1.6.233/compiler/lib/intel64/libintlc.so.5
2af65b97f000-2af65b982000 rw-p 0003f000 00:13 908410889 /storage/software/intel_cluster_studio_2012.0.032/composer_xe_2011_sp1.6.233/compiler/lib/intel64/libintlc.so.5
2af65b982000-2af65cdef000 rw-p 00000000 00:00 0
2af65cdf0000-2af65e027000 r-xp 00000000 00:13 489228900 /storage/software/intel_cluster_studio_2012.0.032/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_def.so
2af65e027000-2af65e226000 ---p 01237000 00:13 489228900 /storage/software/intel_cluster_studio_2012.0.032/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_def.so
2af65e226000-2af65e361000 rw-p 01236000 00:13 489228900 /storage/software/intel_cluster_studio_2012.0.032/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_def.so
2af65e361000-2af65e364000 rw-p 00000000 00:00 0
7fffc4a69000-7fffc4c57000 rw-p 00000000 00:00 0 [stack]
7fffc4cf8000-7fffc4cf9000 r-xp 00000000 00:00 0 [vdso]
ffffffffff600000-ffffffffff601000 r-xp 00000000 00:00 0 [vsyscall]
If I change typat and xred from the above to
Code: Select all
typat 1 1 2 2 3 3 3 3 3 3 3 3
xred
0.500 0.3027 0.750
-0.500 -0.3027 -0.750
0.000 0.17847 0.250
0.000 -0.17847 -0.250
0.242 0.372 0.384
-0.242 -0.372 -0.384
0.242 -0.372 0.884
-0.242 0.372 -0.884
0.202 0.096 0.951
-0.202 -0.096 -0.951
0.202 -0.096 1.451
-0.202 0.096 -1.451the calculation finishes with no problems. I have calculated DOS and other quantites using both sets of xred and can assure that they are equivalent. The second one is taken for PRB 62, 1733 (2000) while the first xred is generated using
Code: Select all
spgroup 13
brvltt -1
acell 5.0289 5.8596 5.0715 angstrom
angdeg 90 91.519 90
ntypat 3
znucl 48 74 8
natom 12
natrd 4
typat 1 2 2*3
xred
0.500 0.3027 0.750
0.000 0.17847 0.250
0.242 0.372 0.384
0.202 0.096 0.951What could possibly cause such error?