ABINIT Discussion Forums

dear all
I used abinit to compute DFT+U, in the tutorial such as V5, t38, t39, t40
it does not compute, and i got error, for tutorial determine U I cannot got it
please tell me, what path may I get it


Best.
Abdulmutta

Hi,

v5/t38, t39 and t40 are test, not the DFT+U tutorial. In any case, what's the error you get? Can you post a log file so we can get a better idea what's going on?

Did you change the input?

Finally, what version of ABINIT are you using?

Simon

Dear Simon
Thank you for you reply, I used abinit 6.4
and I got my log files see below
ABINIT

Give name for formatted input file:
../cu.in
Give name for formatted output file:
cu.out
Give root name for generic input files:
cu-i
Give root name for generic output files:
cu-o
Give root name for generic temporary files:
cu
-P-0002 leave_test : synchronization done...
-P-0001 leave_test : synchronization done...
-P-0000 leave_test : synchronization done...
-P-0003 leave_test : synchronization done...

.Version 6.4.3 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 : Wed 29 Jun 2011.
- ( at 14h18 )


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

=== Build Information ===
Version : 6.4.3
Build target : x86_64_linux_intel11.1
Build date : 20110117

=== Compiler Suite ===
C compiler : intel11.1
CFLAGS : -g -O2 -vec-report0
C++ compiler : gnu4.4
CXXFLAGS : -g -O2 -mtune=native -march=native -mfpmath=sse
Fortran compiler : intel11.1
FCFLAGS : -g -extend-source -vec-report0 -noaltparam -nofpscomp
FC_LDFLAGS : -static-intel -static-libgcc

=== Optimizations ===
Debug level : basic
Optimization level : standard
Architecture : intel_core2

=== MPI ===
Parallel build : yes
Parallel I/O : yes

=== Linear algebra ===
Library flavor : @linalg_flavor@
Use ScaLAPACK : no

=== Plug-ins ===
BigDFT : no
ETSF I/O : yes
LibXC : yes
FoX : yes
NetCDF : yes
Wannier90 : no

=== Experimental features ===
Bindings : no
Exports : no
GW double-precision : no
Macroave build : yes

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


++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Default optimizations:
-O3 -xHost


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


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

CC_INTEL CXX_GNU FC_INTEL

HAVE_ETSF_IO HAVE_FC_EXIT HAVE_FC_ISO_C_BINDING

HAVE_FC_NULL HAVE_FOX HAVE_LIBXC

HAVE_LINALG HAVE_LINALG_NETLIB HAVE_LINALG_SERIAL

HAVE_MPI HAVE_MPI2 HAVE_MPI_IO

HAVE_NETCDF HAVE_OS_LINUX HAVE_STDIO_H

USE_MACROAVE
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

- input file -> ../cu.in
- output file -> cu.out
- root for input files -> cu-i
- root for output files -> cu-o

instrng : 60 lines of input have been read

iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 1 , psp file is ../cu-uspp-pbe.paw
-P-0000 read the values zionpsp= 11.0 , pspcod= 7 , lmax= 2
3 0. : shape_type,rshape

-P-0000
-P-0000 inpspheads : deduce mpsang = 3, n1xccc = 1.
-P-0000 leave_test : synchronization done...

invars1m : enter jdtset= 0
invars1 : treat image number 1
forrtl: severe (61): format/variable-type mismatch, unit -5, file Internal Formatted Write
Image PC Routine Line Source
libirc.so 00007F52E7F9051D Unknown Unknown Unknown
libirc.so 00007F52E7F8F025 Unknown Unknown Unknown
libifcore.so.5 00007F52E89D721C Unknown Unknown Unknown
libifcore.so.5 00007F52E8947F95 Unknown Unknown Unknown
libifcore.so.5 00007F52E894772F Unknown Unknown Unknown
libifcore.so.5 00007F52E89A1157 Unknown Unknown Unknown
abinit 000000000146FE73 Unknown Unknown Unknown
abinit 000000000101DE0A Unknown Unknown Unknown
abinit 000000000100A31E Unknown Unknown Unknown
abinit 0000000000FD0743 Unknown Unknown Unknown
abinit 0000000000F77D1B Unknown Unknown Unknown
abinit 0000000000406726 Unknown Unknown Unknown
abinit 0000000000405FBC Unknown Unknown Unknown
libc.so.6 00007F52E7A1AD8E Unknown Unknown Unknown
abinit 0000000000405EB9 Unknown Unknown Unknown
forrtl: severe (61): format/variable-type mismatch, unit -5, file Internal Formatted Write
Image PC Routine Line Source
libirc.so 00007F93FB7EC51D Unknown Unknown Unknown
libirc.so 00007F93FB7EB025 Unknown Unknown Unknown
libifcore.so.5 00007F93FC23321C Unknown Unknown Unknown
libifcore.so.5 00007F93FC1A3F95 Unknown Unknown Unknown
libifcore.so.5 00007F93FC1A372F Unknown Unknown Unknown
libifcore.so.5 00007F93FC1FD157 Unknown Unknown Unknown
abinit 000000000146FE73 Unknown Unknown Unknown
abinit 000000000101DE0A Unknown Unknown Unknown
abinit 000000000100A31E Unknown Unknown Unknown
abinit 0000000000FD0743 Unknown Unknown Unknown
abinit 0000000000F77D1B Unknown Unknown Unknown
abinit 0000000000406726 Unknown Unknown Unknown
abinit 0000000000405FBC Unknown Unknown Unknown
libc.so.6 00007F93FB276D8E Unknown Unknown Unknown
abinit 0000000000405EB9 Unknown Unknown Unknown
forrtl: severe (61): format/variable-type mismatch, unit -5, file Internal Formatted Write
Image PC Routine Line Source
libirc.so 00007F920C08851D Unknown Unknown Unknown
libirc.so 00007F920C087025 Unknown Unknown Unknown
libifcore.so.5 00007F920CACF21C Unknown Unknown Unknown
libifcore.so.5 00007F920CA3FF95 Unknown Unknown Unknown
libifcore.so.5 00007F920CA3F72F Unknown Unknown Unknown
libifcore.so.5 00007F920CA99157 Unknown Unknown Unknown
abinit 000000000146FE73 Unknown Unknown Unknown
abinit 000000000101DE0A Unknown Unknown Unknown
abinit 000000000100A31E Unknown Unknown Unknown
abinit 0000000000FD0743 Unknown Unknown Unknown
abinit 0000000000F77D1B Unknown Unknown Unknown
abinit 0000000000406726 Unknown Unknown Unknown
abinit 0000000000405FBC Unknown Unknown Unknown
libc.so.6 00007F920BB12D8E Unknown Unknown Unknown
abinit 0000000000405EB9 Unknown Unknown Unknown
[proxy:0:0@theophys-P202] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:70): assert (!(pollfds[i].revents & ~POLLIN & ~POLLOUT & ~POLLHUP)) failed
[proxy:0:0@theophys-P202] main (./pm/pmiserv/pmip.c:225): demux engine error waiting for event
[mpiexec@theophys-P202] HYDT_bscu_wait_for_completion (./tools/bootstrap/utils/bscu_wait.c:98): one of the processes terminated badly; aborting
[mpiexec@theophys-P202] HYDT_bsci_wait_for_completion (./tools/bootstrap/src/bsci_wait.c:18): bootstrap device returned error waiting for completion
[mpiexec@theophys-P202] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:352): bootstrap server returned error waiting for completion
[mpiexec@theophys-P202] main (./ui/mpich/mpiexec.c:302): process manager error waiting for completion


and I attach my input file also, please help

thank
Abdulmutta

Hi,

I tried your input file with a homemade pseudopotential. It has 2 errors:
rprim gives a negative volume a1 . (a2 x a3) so you should switch the first line with the third (in rprim)
the k-point grid is not symmetric. Either set chksymbreak to 0 or use a Monkhorst-Pack sampling for FCC (recommended) i.e.
nshiftk 4
shiftk 0.5 0.5 0.5
0.5 0.0 0.0
0.0 0.5 0.0
0.0 0.0 0.5

You need a file named cu-i_DEN to launch the calculation but I assume you have it.

Otherwise, it should work correctly. I'm not able to reproduce your error exactly, it might come from your Cu pseudo (which would be strange...).

Keep us posted and good luck (have fun!).

Simon