abinit 8.0.8 with Yambo

Forum for discussing issues arising with interfacing the Abinit code (KSS) file with Yambo.

Moderator: Conor Hogan

abinit 8.0.8 with Yambo

Postby ajitkv1 » Thu Mar 16, 2017 5:18 pm

Dear all,

I am trying to run GW calculation on Yambo along with abinit 8.0.8. I was able to generate the KSS file from abinit and when i try to prepare yambo scripts using a2y, i got the following error:

$ ./a2y -F unc_13FR8.KSS
__ __ ______ ____ _____

/\ \ /\ \\ _ \ /"\_/`\/\ _`\ /\ __`\

\ `\`\\/"/ \ \L\ \/\ \ \ \L\ \ \ \/\ \

`\ `\ /" \ \ __ \ \ \__\ \ \ _ <" \ \ \ \

`\ \ \ \ \ \/\ \ \ \_/\ \ \ \L\ \ \ \_\ \

\ \_\ \ \_\ \_\ \_\\ \_\ \____/\ \_____\

\/_/ \/_/\/_/\/_/ \/_/\/___/ \/_____/

<---> Checking input file ...unc_13FR8.KSS

<---> DBs path set to :.

<---> KSS Header...At line 372 of file hdr_io.f90 (unit = 11, file = 'unc_13FR8.KSS')

Fortran runtime error: I/O past end of record on unformatted file

Is the version abinit8.0 compatible with yambo or is it some other issue that is giving the error? Please let me know.

Thanks
Ajit
Ajit Kumar
Virginia Technology University
USA
ajitkv1
 
Posts: 6
Joined: Sat Feb 18, 2017 9:10 pm

Re: abinit 8.0.8 with Yambo

Postby Daniele Varsano » Thu Mar 16, 2017 5:31 pm

Dear Ajit,
have a look to this thread:

viewtopic.php?f=8&t=1188&p=6156#p6153

We hope that this situation will be fixed soon.

Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
User avatar
Daniele Varsano
 
Posts: 2027
Joined: Tue Mar 17, 2009 2:23 pm

Re: abinit 8.0.8 with Yambo

Postby ajitkv1 » Thu Mar 16, 2017 5:43 pm

Daniele,

Thanks a lot for the quick reply. How about older versions of abinit like 7.4 & 7.6 ? Are they compatible with yambo ?

Thanks
Ajit
Ajit Kumar
Virginia Technology University
USA
ajitkv1
 
Posts: 6
Joined: Sat Feb 18, 2017 9:10 pm

Re: abinit 8.0.8 with Yambo

Postby Daniele Varsano » Thu Mar 16, 2017 5:45 pm

Dear Ajit,

yes they should be compatible via the KSS format or etsf format.

Best,

Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
User avatar
Daniele Varsano
 
Posts: 2027
Joined: Tue Mar 17, 2009 2:23 pm

Re: abinit 8.0.8 with Yambo

Postby ajitkv1 » Wed Mar 22, 2017 5:30 pm

Dear Daniele,

I installed abinit-7.4.2 and tried to generate the KSS file, but i am having issues. It appears to be getting stuck. I am unable to attach the output files, so, i am pasting its contents below. please take a look and let me know what is going wrong.

Thanks
Ajit
#####################################SCREEN##################################################
$ ./abinit
ABINIT

Give name for formatted input file:
unc_13.in
unc_13.in
Give name for formatted output file:
unc_13AB7.out
unc_13AB7.out
Give root name for generic input files:
unc_AB7i
unc_AB7i
Give root name for generic output files:
unc_AB7o
unc_AB7o
Give root name for generic temporary files:
unc_AB7tmp
unc_AB7tmp

isfile : WARNING -
Finds that output file unc_13AB7.out
already exists.
new name assigned:unc_13AB7.outA


herald : WARNING -
The starting date is more than 3 years after the initial release
of this version of ABINIT, namely Aug 2013.
This version of ABINIT is not supported anymore.
Action : please, switch to a more recent version of ABINIT.

.Version 7.4.2 of ABINIT
.(sequential version, prepared for a x86_64_linux_intel15.0 computer)

.Copyright (C) 1998-2013 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 : Wed 22 Mar 2017.
- ( at 12h04 )


herald : WARNING -
The starting date is more than 3 years after the initial release
of this version of ABINIT, namely Aug 2013.
This version of ABINIT is not supported anymore.
Action : please, switch to a more recent version of ABINIT.

herald : WARNING -
The starting date is more than 3 years after the initial release
of this version of ABINIT, namely Aug 2013.
This version of ABINIT is not supported anymore.
Action : please, switch to a more recent version of ABINIT.

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

=== Build Information ===
Version : 7.4.2
Build target : x86_64_linux_intel15.0
Build date : 20170316

=== Compiler Suite ===
C compiler : intel15.0
CFLAGS : -g -O2 -vec-report0
C++ compiler : intel15.0
CXXFLAGS : -g -O2 -vec-report0
Fortran compiler : intel15.0
FCFLAGS : -g -extend-source -vec-report0 -noaltparam -nofpscomp
FC_LDFLAGS : -static-intel -static-libgcc

=== Optimizations ===
Debug level : basic
Optimization level : standard
Architecture : intel_xeon

=== MPI ===
Parallel build : no
Parallel I/O : no
Time tracing : no
GPU support : no

=== Connectors / Fallbacks ===
Connectors on : yes
Fallbacks on : yes
DFT flavor : none
FFT flavor : none
LINALG flavor : netlib-fallback
MATH flavor : none
TIMER flavor : abinit
TRIO flavor : none

=== Experimental features ===
Bindings : no
Exports : no
GW double-precision : no

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Default optimizations:
-O2 -xHost


++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
CPP options activated during the build:

CC_INTEL CXX_INTEL FC_INTEL

HAVE_FC_ALLOCATABLE_DT... HAVE_FC_COMMAND_LINE HAVE_FC_CONTIGUOUS

HAVE_FC_CPUTIME HAVE_FC_EXIT HAVE_FC_GAMMA

HAVE_FC_IOMSG HAVE_FC_ISO_C_BINDING HAVE_FC_LONG_LINES

HAVE_FC_NULL HAVE_FC_STREAM_IO HAVE_OS_LINUX

HAVE_TIMER HAVE_TIMER_ABINIT HAVE_TIMER_SERIAL

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

- input file -> unc_13.in
- output file -> unc_13AB7.outA
- root for input files -> unc_AB7i
- root for output files -> unc_AB7o

-instrng : 76 lines of input have been read from file unc_13.in


iofn2 : Please give name of formatted atomic psp file
92_U.oncvpsp.psp8
iofn2 : for atom type 1 , psp file is 92_U.oncvpsp.psp8
read the values zionpsp= 14.0 , pspcod= 8 , lmax= 3

inpspheads : deduce mpsang = 4, n1xccc = 0.

invars1m : enter jdtset= 0
invars1 : treat image number 1

symlatt : the Bravais lattice is oC (one-face-centered orthorhombic)
xred is defined in input file
ingeo : takes atomic coordinates from input array xred

symlatt : the Bravais lattice is oC (one-face-centered orthorhombic)

symlatt : the Bravais lattice is oC (one-face-centered orthorhombic)
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 a mirror plane
symaxes : the symmetry operation no. 5 is a 2_1-axis
symplanes : the symmetry operation no. 6 is a mirror plane
symaxes : the symmetry operation no. 7 is a 2-axis
symplanes : the symmetry operation no. 8 is an a,b, or c plane
symspgr : the symmetry operation no. 9 is a pure translation
symspgr : the symmetry operation no. 10 is an inversion
symaxes : the symmetry operation no. 11 is a 2_1-axis
symplanes : the symmetry operation no. 12 is an a,b, or c plane
symaxes : the symmetry operation no. 13 is a 2_1-axis
symplanes : the symmetry operation no. 14 is an n plane
symaxes : the symmetry operation no. 15 is a 2_1-axis
symplanes : the symmetry operation no. 16 is an n plane
symspgr : spgroup= 63 Cm c m (=D2h^17)
getkgrid : length of smallest supercell vector (bohr)= 4.137744E+01
Simple Lattice Grid
symkpt : found identity, with number 1
getkgrid : length of smallest supercell vector (bohr)= 4.137744E+01
Simple Lattice Grid
symkpt : found identity, with number 1
dtset%nelect= 28.0000000000000
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 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 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00
mpi_setup : enter
mpi_setup1: mkmem undefined in the input file. Use default mkmem = nkpt
mpi_setup1: With nkpt_me= 105 and mkmem = 105, ground state wf handled in core.
mpi_setup1: mkqmem undefined in the input file. Use default mkqmem = nkpt
mpi_setup1: With nkpt_me= 105 and mkqmem = 105, ground state wf handled in core.
mpi_setup1: mk1mem undefined in the input file. Use default mk1mem = nkpt
mpi_setup1: With nkpt_me= 105 and mk1mem = 105, ground state wf handled in core.

getng.F90:200: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= 2.400000E+01 best grid ngfft= 30 30 45
max ecut= 2.881084E+01

==== FFT mesh ====
FFT mesh divisions ........................ 30 30 45
Augmented FFT divisions ................... 31 31 45
FFT algorithm ............................. 112
FFT cache size ............................ 16
getmpw: optimal value of mpw= 1452

Symmetries : space group Cm c m (# 63); Bravais oC (1-face-center ortho.)

getdim_nloc : deduce lmnmax = 32, lnmax = 8,
lmnmaxso= 32, 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.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 7 xclevel = 1
lmnmax = 8 lnmax = 8 mband = 42 mffmem = 1
P mgfft = 45 mkmem = 105 mpssoang= 4 mpw = 1452
mqgrid = 3001 natom = 2 nfft = 40500 nkpt = 105
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 8 n1xccc = 0 ntypat = 1 occopt = 1
================================================================================
P This job should need less than 112.356 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 97.709 Mbytes ; DEN or POT disk file : 0.311 Mbytes.
================================================================================

Biggest array : cg(disk), with 97.7089 MBytes.
memana : allocated an array of 97.709 Mbytes, for testing purposes.
memana : allocated 112.356 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 =112 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 6.0031068215E+00 6.0031068215E+00 9.1049929687E+00 Bohr
amu 2.38028900E+02
autoparal 1
chksymbreak 0
ecut 2.40000000E+01 Hartree
istwfk 2 0 0 0 3 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
7 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
outvar_i_n : Printing only first 50 k-points.
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
3.75000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
1.25000000E-01 1.25000000E-01 0.00000000E+00
2.50000000E-01 1.25000000E-01 0.00000000E+00
3.75000000E-01 1.25000000E-01 0.00000000E+00
5.00000000E-01 1.25000000E-01 0.00000000E+00
-3.75000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 1.25000000E-01 0.00000000E+00
-1.25000000E-01 1.25000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
3.75000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-3.75000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.25000000E-01
1.25000000E-01 0.00000000E+00 1.25000000E-01
2.50000000E-01 0.00000000E+00 1.25000000E-01
3.75000000E-01 0.00000000E+00 1.25000000E-01
5.00000000E-01 0.00000000E+00 1.25000000E-01
1.25000000E-01 1.25000000E-01 1.25000000E-01
2.50000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
5.00000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-2.50000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
2.50000000E-01 2.50000000E-01 1.25000000E-01
3.75000000E-01 2.50000000E-01 1.25000000E-01
5.00000000E-01 2.50000000E-01 1.25000000E-01
-3.75000000E-01 2.50000000E-01 1.25000000E-01
-2.50000000E-01 2.50000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
5.00000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
5.00000000E-01 5.00000000E-01 1.25000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
1.25000000E-01 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
3.75000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
1.25000000E-01 1.25000000E-01 2.50000000E-01
2.50000000E-01 1.25000000E-01 2.50000000E-01
3.75000000E-01 1.25000000E-01 2.50000000E-01
outvar_i_n : Printing only first 50 k-points.
kptrlatt 8 0 0 0 8 0 0 0 8
kptrlen 4.13774424E+01
kssform 3
P mkmem 105
natom 2
nband 42
nbandkss -1
ngfft 30 30 45
nkpt 105
nstep 50
nsym 8
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
optforces 1
rprim 4.3079195945E-01 9.0245126609E-01 0.0000000000E+00
-4.3079195945E-01 9.0245126609E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
spgroup 63
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1
tnons 0.0000000 0.0000000 0.0000000 0.2050000 0.2050000 0.5000000
0.2050000 0.2050000 0.5000000 -0.0000000 0.0000000 0.0000000
0.2050000 0.2050000 0.5000000 0.0000000 0.0000000 -0.0000000
-0.0000000 0.0000000 -0.0000000 0.2050000 0.2050000 0.5000000
toldfe 1.00000000E-06 Hartree
tsmear 1.20000000E-02 Hartree
typat 1 1
wtk 0.00195 0.00781 0.00781 0.00781 0.00391 0.00391
0.00781 0.00781 0.00781 0.00781 0.00781 0.00391
0.00391 0.00781 0.00781 0.00781 0.00391 0.00391
0.00781 0.00391 0.00195 0.00391 0.01563 0.01563
0.01563 0.00781 0.00781 0.01563 0.01563 0.01563
0.01563 0.01563 0.00781 0.00781 0.01563 0.01563
0.01563 0.00781 0.00781 0.01563 0.00781 0.00391
0.00391 0.01563 0.01563 0.01563 0.00781 0.00781
0.01563 0.01563
outvars : Printing only first 50 k-points.
xangst -8.8952505206E-11 1.1464576908E+00 2.4090773817E+00
2.7369999338E+00 2.8939957938E-02 0.0000000000E+00
xcart -1.6809587367E-10 2.1664910586E+00 4.5524964844E+00
5.1721803007E+00 5.4688594800E-02 0.0000000000E+00
xred 1.9995260902E-01 1.9995260909E-01 5.0000000000E-01
1.0050473908E+00 -9.9495260909E-01 0.0000000000E+00
znucl 92.00000

================================================================================

chkinp: machine precision is 2.2204460492503131E-16

chkinp: Checking input parameters for consistency.
Checking if input is consistent with KSS generation
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 ====

MPI-IO support 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.

getdim_nloc : deduce lmnmax = 32, lnmax = 8,
lmnmaxso= 32, lnmaxso= 8.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)

Unit cell volume ucvol= 2.5512505E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 5.10356608E+01 degrees

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 45
ecut(hartree)= 24.000 => boxcut(ratio)= 2.19130
- pspini: atom type 1 psp file is 92_U.oncvpsp.psp8
- pspatm: opening atomic psp file 92_U.oncvpsp.psp8
- U ONCVPSP r_core= 2.21655 2.01481 2.52734 2.32487
- 92.00000 14.00000 170222 znucl, zion, pspdat
8 2 3 4 700 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well

pspatm_abinit: WARNING -
Pseudopotential file pspxc= 2,
not equal to input ixc= 1.
These parameters must agree to get the same xc
in ABINIT code as in psp construction.
Action : check psp design or input file.
Assume experienced user. Execution will continue.

6.99000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2 2
extension_switch 1
pspatm: epsatm= 46.75122233
--- l ekb(1:nproj) -->
0 6.292072 0.601830
1 3.993997 0.282650
2 2.045619 0.241903
3 -5.421864 -1.764553
pspatm: atomic psp has been read and splines computed

2.61806845E+03 ecore*ucvol(ha*bohr**3)
1 2 2 1 2 1 1 2
2 1 1 2 1 2 2 1
wfconv: 42 bands initialized randomly with npw= 720, for ikpt= 1
wfconv: 42 bands initialized randomly with npw= 1440, for ikpt= 2
wfconv: 42 bands initialized randomly with npw= 1419, for ikpt= 3
wfconv: 42 bands initialized randomly with npw= 1424, for ikpt= 4
wfconv: 42 bands initialized randomly with npw= 708, for ikpt= 5
wfconv: 42 bands initialized randomly with npw= 1438, for ikpt= 6
wfconv: 42 bands initialized randomly with npw= 1438, for ikpt= 7
wfconv: 42 bands initialized randomly with npw= 1431, for ikpt= 8
wfconv: 42 bands initialized randomly with npw= 1429, for ikpt= 9
wfconv: 42 bands initialized randomly with npw= 1426, for ikpt= 10
wfconv: 42 bands initialized randomly with npw= 1423, for ikpt= 11
wfconv: 42 bands initialized randomly with npw= 1421, for ikpt= 12
wfconv: 42 bands initialized randomly with npw= 1440, for ikpt= 13
wfconv: 42 bands initialized randomly with npw= 1432, for ikpt= 14
wfconv: 42 bands initialized randomly with npw= 1438, for ikpt= 15
wfconv: 42 bands initialized randomly with npw= 1426, for ikpt= 16
wfconv: 42 bands initialized randomly with npw= 1426, for ikpt= 17
wfconv: 42 bands initialized randomly with npw= 1418, for ikpt= 18
wfconv: 42 bands initialized randomly with npw= 1426, for ikpt= 19
wfconv: 42 bands initialized randomly with npw= 1438, for ikpt= 20
wfconv: 42 bands initialized randomly with npw= 717, for ikpt= 21
wfconv: 42 bands initialized randomly with npw= 1452, for ikpt= 22
wfconv: 42 bands initialized randomly with npw= 1443, for ikpt= 23
wfconv: 42 bands initialized randomly with npw= 1424, for ikpt= 24
wfconv: 42 bands initialized randomly with npw= 1431, for ikpt= 25
wfconv: 42 bands initialized randomly with npw= 1424, for ikpt= 26
wfconv: 42 bands initialized randomly with npw= 1436, for ikpt= 27
wfconv: 42 bands initialized randomly with npw= 1435, for ikpt= 28
wfconv: 42 bands initialized randomly with npw= 1433, for ikpt= 29
wfconv: 42 bands initialized randomly with npw= 1427, for ikpt= 30
wfconv: 42 bands initialized randomly with npw= 1429, for ikpt= 31
wfconv: 42 bands initialized randomly with npw= 1426, for ikpt= 32
wfconv: 42 bands initialized randomly with npw= 1416, for ikpt= 33
wfconv: 42 bands initialized randomly with npw= 1433, for ikpt= 34
wfconv: 42 bands initialized randomly with npw= 1434, for ikpt= 35
wfconv: 42 bands initialized randomly with npw= 1434, for ikpt= 36
wfconv: 42 bands initialized randomly with npw= 1428, for ikpt= 37
wfconv: 42 bands initialized randomly with npw= 1425, for ikpt= 38
wfconv: 42 bands initialized randomly with npw= 1420, for ikpt= 39
wfconv: 42 bands initialized randomly with npw= 1431, for ikpt= 40
wfconv: 42 bands initialized randomly with npw= 1430, for ikpt= 41
wfconv: 42 bands initialized randomly with npw= 1426, for ikpt= 42
wfconv: 42 bands initialized randomly with npw= 1450, for ikpt= 43
wfconv: 42 bands initialized randomly with npw= 1444, for ikpt= 44
wfconv: 42 bands initialized randomly with npw= 1431, for ikpt= 45
wfconv: 42 bands initialized randomly with npw= 1432, for ikpt= 46
wfconv: 42 bands initialized randomly with npw= 1434, for ikpt= 47
wfconv: 42 bands initialized randomly with npw= 1451, for ikpt= 48
wfconv: 42 bands initialized randomly with npw= 1437, for ikpt= 49
wfconv: 42 bands initialized randomly with npw= 1432, for ikpt= 50

_setup2: Arith. and geom. avg. npw (full set) are 1432.256 1432.239
initro : for itypat= 1, take decay length= 0.8000,
initro : indeed, coreel= 78.0000, nval= 14 and densty= 0.0000E+00.

================================================================================

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 45
ecut(hartree)= 24.000 => boxcut(ratio)= 2.19130

ewald : nr and ng are 3 and 16

ITER STEP NUMBER 1
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 1
Non-SCF iterations; kpt # 1 , k= ( 0.00000 0.00000 0.00000 ), band residuals:
res: 8.68E-01 8.30E-01 1.24E+00 7.25E-01 5.83E-01 8.17E-01 6.92E-01 6.36E-01
res: 3.98E-01 6.66E-01 5.12E-01 7.21E-01 6.33E-01 5.13E-01 5.57E-01 4.54E-01
res: 6.41E-01 7.55E-01 5.39E-01 6.55E-01 4.44E-01 5.48E-01 4.39E-01 6.37E-01
res: 5.09E-01 5.84E-01 5.77E-01 6.99E-01 6.32E-01 6.82E-01 7.63E-01 4.16E-01
res: 3.51E-01 5.49E-01 5.73E-01 3.43E-01 6.31E-01 4.00E-01 3.55E-01 5.47E-01
res: 3.60E-01 4.82E-01

************************************************OUTPUT******************************************************************
.Version 7.4.2 of ABINIT
.(sequential version, prepared for a x86_64_linux_intel15.0 computer)

.Copyright (C) 1998-2013 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 : Wed 22 Mar 2017.
- ( at 12h04 )


herald : WARNING -
The starting date is more than 3 years after the initial release
of this version of ABINIT, namely Aug 2013.
This version of ABINIT is not supported anymore.
Action : please, switch to a more recent version of ABINIT.
- input file -> unc_13.in
- output file -> unc_13AB7.outA
- root for input files -> unc_AB7i
- root for output files -> unc_AB7o


Symmetries : space group Cm c m (# 63); Bravais oC (1-face-center ortho.)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 7 xclevel = 1
lmnmax = 8 lnmax = 8 mband = 42 mffmem = 1
P mgfft = 45 mkmem = 105 mpssoang= 4 mpw = 1452
mqgrid = 3001 natom = 2 nfft = 40500 nkpt = 105
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 8 n1xccc = 0 ntypat = 1 occopt = 1
================================================================================
P This job should need less than 112.356 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 97.709 Mbytes ; DEN or POT disk file : 0.311 Mbytes.
================================================================================

--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- accesswff0 = 0 , fftalg0 =112 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 6.0031068215E+00 6.0031068215E+00 9.1049929687E+00 Bohr
amu 2.38028900E+02
autoparal 1
chksymbreak 0
ecut 2.40000000E+01 Hartree
istwfk 2 0 0 0 3 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
7 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
outvar_i_n : Printing only first 50 k-points.
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
3.75000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
1.25000000E-01 1.25000000E-01 0.00000000E+00
2.50000000E-01 1.25000000E-01 0.00000000E+00
3.75000000E-01 1.25000000E-01 0.00000000E+00
5.00000000E-01 1.25000000E-01 0.00000000E+00
-3.75000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 1.25000000E-01 0.00000000E+00
-1.25000000E-01 1.25000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
3.75000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-3.75000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.25000000E-01
1.25000000E-01 0.00000000E+00 1.25000000E-01
2.50000000E-01 0.00000000E+00 1.25000000E-01
3.75000000E-01 0.00000000E+00 1.25000000E-01
5.00000000E-01 0.00000000E+00 1.25000000E-01
1.25000000E-01 1.25000000E-01 1.25000000E-01
2.50000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
5.00000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-2.50000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
2.50000000E-01 2.50000000E-01 1.25000000E-01
3.75000000E-01 2.50000000E-01 1.25000000E-01
5.00000000E-01 2.50000000E-01 1.25000000E-01
-3.75000000E-01 2.50000000E-01 1.25000000E-01
-2.50000000E-01 2.50000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
5.00000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
5.00000000E-01 5.00000000E-01 1.25000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
1.25000000E-01 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
3.75000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
1.25000000E-01 1.25000000E-01 2.50000000E-01
2.50000000E-01 1.25000000E-01 2.50000000E-01
3.75000000E-01 1.25000000E-01 2.50000000E-01
outvar_i_n : Printing only first 50 k-points.
kptrlatt 8 0 0 0 8 0 0 0 8
kptrlen 4.13774424E+01
kssform 3
P mkmem 105
natom 2
nband 42
nbandkss -1
ngfft 30 30 45
nkpt 105
nstep 50
nsym 8
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
optforces 1
rprim 4.3079195945E-01 9.0245126609E-01 0.0000000000E+00
-4.3079195945E-01 9.0245126609E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
spgroup 63
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1
tnons 0.0000000 0.0000000 0.0000000 0.2050000 0.2050000 0.5000000
0.2050000 0.2050000 0.5000000 -0.0000000 0.0000000 0.0000000
0.2050000 0.2050000 0.5000000 0.0000000 0.0000000 -0.0000000
-0.0000000 0.0000000 -0.0000000 0.2050000 0.2050000 0.5000000
toldfe 1.00000000E-06 Hartree
tsmear 1.20000000E-02 Hartree
typat 1 1
wtk 0.00195 0.00781 0.00781 0.00781 0.00391 0.00391
0.00781 0.00781 0.00781 0.00781 0.00781 0.00391
0.00391 0.00781 0.00781 0.00781 0.00391 0.00391
0.00781 0.00391 0.00195 0.00391 0.01563 0.01563
0.01563 0.00781 0.00781 0.01563 0.01563 0.01563
0.01563 0.01563 0.00781 0.00781 0.01563 0.01563
0.01563 0.00781 0.00781 0.01563 0.00781 0.00391
0.00391 0.01563 0.01563 0.01563 0.00781 0.00781
0.01563 0.01563
outvars : Printing only first 50 k-points.
xangst -8.8952505206E-11 1.1464576908E+00 2.4090773817E+00
2.7369999338E+00 2.8939957938E-02 0.0000000000E+00
xcart -1.6809587367E-10 2.1664910586E+00 4.5524964844E+00
5.1721803007E+00 5.4688594800E-02 0.0000000000E+00
xred 1.9995260902E-01 1.9995260909E-01 5.0000000000E-01
1.0050473908E+00 -9.9495260909E-01 0.0000000000E+00
znucl 92.00000

================================================================================

chkinp: Checking input parameters for consistency.

================================================================================
== DATASET 1 ==================================================================
- nproc = 1

Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)

Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 2.5860902 5.4175114 0.0000000 G(1)= 0.1933421 0.0922933 0.0000000
R(2)= -2.5860902 5.4175114 0.0000000 G(2)= -0.1933421 0.0922933 0.0000000
R(3)= 0.0000000 0.0000000 9.1049930 G(3)= 0.0000000 0.0000000 0.1098298
Unit cell volume ucvol= 2.5512505E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 5.10356608E+01 degrees

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 45
ecut(hartree)= 24.000 => boxcut(ratio)= 2.19130

--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is 92_U.oncvpsp.psp8
- pspatm: opening atomic psp file 92_U.oncvpsp.psp8
- U ONCVPSP r_core= 2.21655 2.01481 2.52734 2.32487
- 92.00000 14.00000 170222 znucl, zion, pspdat
8 2 3 4 700 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
6.99000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2 2
extension_switch 1
pspatm: epsatm= 46.75122233
--- l ekb(1:nproj) -->
0 6.292072 0.601830
1 3.993997 0.282650
2 2.045619 0.241903
3 -5.421864 -1.764553
pspatm: atomic psp has been read and splines computed

2.61806845E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------

P newkpt: treating 42 bands with npw= 720 for ikpt= 1 by node 0
P newkpt: treating 42 bands with npw= 1440 for ikpt= 2 by node 0
P newkpt: treating 42 bands with npw= 1419 for ikpt= 3 by node 0
P newkpt: treating 42 bands with npw= 1424 for ikpt= 4 by node 0
P newkpt: treating 42 bands with npw= 708 for ikpt= 5 by node 0
P newkpt: treating 42 bands with npw= 1438 for ikpt= 6 by node 0
P newkpt: treating 42 bands with npw= 1438 for ikpt= 7 by node 0
P newkpt: treating 42 bands with npw= 1431 for ikpt= 8 by node 0
P newkpt: treating 42 bands with npw= 1429 for ikpt= 9 by node 0
P newkpt: treating 42 bands with npw= 1426 for ikpt= 10 by node 0
P newkpt: treating 42 bands with npw= 1423 for ikpt= 11 by node 0
P newkpt: treating 42 bands with npw= 1421 for ikpt= 12 by node 0
P newkpt: treating 42 bands with npw= 1440 for ikpt= 13 by node 0
P newkpt: treating 42 bands with npw= 1432 for ikpt= 14 by node 0
P newkpt: treating 42 bands with npw= 1438 for ikpt= 15 by node 0
P newkpt: treating 42 bands with npw= 1426 for ikpt= 16 by node 0
P newkpt: treating 42 bands with npw= 1426 for ikpt= 17 by node 0
P newkpt: treating 42 bands with npw= 1418 for ikpt= 18 by node 0
P newkpt: treating 42 bands with npw= 1426 for ikpt= 19 by node 0
P newkpt: treating 42 bands with npw= 1438 for ikpt= 20 by node 0
P newkpt: treating 42 bands with npw= 717 for ikpt= 21 by node 0
P newkpt: treating 42 bands with npw= 1452 for ikpt= 22 by node 0
P newkpt: treating 42 bands with npw= 1443 for ikpt= 23 by node 0
P newkpt: treating 42 bands with npw= 1424 for ikpt= 24 by node 0
P newkpt: treating 42 bands with npw= 1431 for ikpt= 25 by node 0
P newkpt: treating 42 bands with npw= 1424 for ikpt= 26 by node 0
P newkpt: treating 42 bands with npw= 1436 for ikpt= 27 by node 0
P newkpt: treating 42 bands with npw= 1435 for ikpt= 28 by node 0
P newkpt: treating 42 bands with npw= 1433 for ikpt= 29 by node 0
P newkpt: treating 42 bands with npw= 1427 for ikpt= 30 by node 0
P newkpt: treating 42 bands with npw= 1429 for ikpt= 31 by node 0
P newkpt: treating 42 bands with npw= 1426 for ikpt= 32 by node 0
P newkpt: treating 42 bands with npw= 1416 for ikpt= 33 by node 0
P newkpt: treating 42 bands with npw= 1433 for ikpt= 34 by node 0
P newkpt: treating 42 bands with npw= 1434 for ikpt= 35 by node 0
P newkpt: treating 42 bands with npw= 1434 for ikpt= 36 by node 0
P newkpt: treating 42 bands with npw= 1428 for ikpt= 37 by node 0
P newkpt: treating 42 bands with npw= 1425 for ikpt= 38 by node 0
P newkpt: treating 42 bands with npw= 1420 for ikpt= 39 by node 0
P newkpt: treating 42 bands with npw= 1431 for ikpt= 40 by node 0
P newkpt: treating 42 bands with npw= 1430 for ikpt= 41 by node 0
P newkpt: treating 42 bands with npw= 1426 for ikpt= 42 by node 0
P newkpt: treating 42 bands with npw= 1450 for ikpt= 43 by node 0
P newkpt: treating 42 bands with npw= 1444 for ikpt= 44 by node 0
P newkpt: treating 42 bands with npw= 1431 for ikpt= 45 by node 0
P newkpt: treating 42 bands with npw= 1432 for ikpt= 46 by node 0
P newkpt: treating 42 bands with npw= 1434 for ikpt= 47 by node 0
P newkpt: treating 42 bands with npw= 1451 for ikpt= 48 by node 0
P newkpt: treating 42 bands with npw= 1437 for ikpt= 49 by node 0
P newkpt: treating 42 bands with npw= 1432 for ikpt= 50 by node 0
newkpt: prtvol=0 or 1, do not print more k-points.

_setup2: Arith. and geom. avg. npw (full set) are 1432.256 1432.239

================================================================================

iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor

***********************************************************************************************************************************
Ajit Kumar
Virginia Technology University
USA
ajitkv1
 
Posts: 6
Joined: Sat Feb 18, 2017 9:10 pm

Re: abinit 8.0.8 with Yambo

Postby Daniele Varsano » Wed Mar 22, 2017 6:03 pm

Dear Ajit,
in order to attach files you need to rename them adding a supported suffix as (.zip or also .txt if I'm not wrong).
About your question it is clearly a problem of Abinit and not of Yambo, are you sure the problem arise because of the KSS format?
It looks that abinit was not able to do the first SCF iteration, I suggest you to check your input paying attention that it is suitable for
the abinit version you are using.

Best,

Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
User avatar
Daniele Varsano
 
Posts: 2027
Joined: Tue Mar 17, 2009 2:23 pm


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