Code: Select all
# Spin-orbit coupling
pawspnorb 1
# Exact exchange for the d-channel
useexexch 1
lexexch 2
# bcc Tungsten
acell 3*6
rprim
0.5 0.5 -0.5
-0.5 0.5 0.5
0.5 -0.5 0.5
ntypat 1
znucl 74
natom 1
typat 1
xred 0.0 0.0 0.0
# BZS and bands
kptopt 4
ngkpt 3*10
nshiftk 2
shiftk
0.25 0.25 0.25
-0.25 -0.25 -0.25
occopt 7
tsmear 0.0008
nband 26
ecut 10
pawecutdg 50
tolvrs 1.0d-9
fails with
Code: Select all
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 6.123239689366679
Compensation charge over fine fft grid = 6.123234382491600
==== Results concerning PAW augmentation regions ====
*** glibc detected *** abinit: free(): invalid pointer: 0x00000000065de2a0 ***
======= Backtrace: =========
/lib64/libc.so.6[0x38dcc760e6]
/opt/intel/composer_xe_2013.5.192/compiler/lib/intel64/libifcore.so.5(for_deallocate+0xb9)[0x7f77f9708dc9]
abinit[0x1155501]
abinit[0x110506f]
abinit[0x5bf036]
abinit[0x5718c2]
abinit[0x551cb3]
abinit[0x5535ca]
abinit[0x4fab81]
abinit[0x425a7e]
abinit[0x414cd3]
abinit[0x40af4b]
abinit[0x40924c]
/lib64/libc.so.6(__libc_start_main+0xfd)[0x38dcc1ecdd]
abinit[0x409149]
======= Memory map: ========
Total pseudopotential strength Dij (hartree):
00400000-02e8a000 r-xp 00000000 08:01 437518 /usr/local/bin/abinit
0308a000-031c1000 rw-p 02a8a000 08:01 437518 /usr/local/bin/abinit
031c1000-060c0000 rw-p 00000000 00:00 0
0614f000-07242000 rw-p 00000000 00:00 0 [heap]
38dc400000-38dc420000 r-xp 00000000 08:01 1069927 /lib64/ld-2.12.so
38dc61f000-38dc620000 r--p 0001f000 08:01 1069927 /lib64/ld-2.12.so
38dc620000-38dc621000 rw-p 00020000 08:01 1069927 /lib64/ld-2.12.so
38dc621000-38dc622000 rw-p 00000000 00:00 0
38dc800000-38dc883000 r-xp 00000000 08:01 1069940 /lib64/libm-2.12.so
38dc883000-38dca82000 ---p 00083000 08:01 1069940 /lib64/libm-2.12.so
38dca82000-38dca83000 r--p 00082000 08:01 1069940 /lib64/libm-2.12.so
38dca83000-38dca84000 rw-p 00083000 08:01 1069940 /lib64/libm-2.12.so
38dcc00000-38dcd8a000 r-xp 00000000 08:01 1069928 /lib64/libc-2.12.so
38dcd8a000-38dcf89000 ---p 0018a000 08:01 1069928 /lib64/libc-2.12.so
38dcf89000-38dcf8d000 r--p 00189000 08:01 1069928 /lib64/libc-2.12.so
38dcf8d000-38dcf8e000 rw-p 0018d000 08:01 1069928 /lib64/libc-2.12.so
38dcf8e000-38dcf93000 rw-p 00000000 00:00 0
38dd000000-38dd002000 r-xp 00000000 08:01 1069934 /lib64/libdl-2.12.so
38dd002000-38dd202000 ---p 00002000 08:01 1069934 /lib64/libdl-2.12.so
38dd202000-38dd203000 r--p 00002000 08:01 1069934 /lib64/libdl-2.12.so
38dd203000-38dd204000 rw-p 00003000 08:01 1069934 /lib64/libdl-2.12.so
38dd400000-38dd417000 r-xp 00000000 08:01 1069929 /lib64/libpthread-2.12.so
38dd417000-38dd617000 ---p 00017000 08:01 1069929 /lib64/libpthread-2.12.so
38dd617000-38dd618000 r--p 00017000 08:01 1069929 Atom # 1 - Component up-up
/lib64/libpthread-2.12.so
38dd618000-38dd619000 rw-p 00018000 08:01 1069929 /lib64/libpthread-2.12.so
38dd619000-38dd61d000 rw-p 00000000 00:00 0
38ddc00000-38ddc07000 r-xp 00000000 08:01 1069930 /lib64/librt-2.12.so
38ddc07000-38dde06000 ---p 00007000 08:01 1069930 /lib64/librt-2.12.so
38dde06000-38dde07000 r--p 00006000 08:01 1069930 /lib64/librt-2.12.so
38dde07000-38dde08000 rw-p 00007000 08:01 1069930 /lib64/librt-2.12.so
38de800000-38de816000 r-xp 00000000 08:01 1069936 /lib64/libresolv-2.12.so
38de816000-38dea16000 ---p 00016000 08:01 1069936 /lib64/libresolv-2.12.so
38dea16000-38dea17000 r--p 00016000 08:01 1069936 /lib64/libresolv-2.12.so
38dea17000-38dea18000 rw-p 00017000 08:01 1069936 /lib64/libresolv-2.12.so
38dea18000-38dea1a000 rw-p 00000000 00:00 0
38e3000000-38e3016000 r-*** glibc detected *** abinit: free(): invalid pointer: 0x00000000069c3aa0 ***
=== REAL PART:
xp 00000000 08:01 1069943 /lib64/libgcc_s-4.4.7-20120601.so.1
38e3016000-38e3215000 ---p 00016000 08:01 1069943 /lib64/libgcc_s-4.4.7-20120601.so.1
38e3215000-38e3216000 rw-p 00015000 08:01 1069943 /lib64/libgcc_s-4.4.7-20120601.so.1
7f77f4957000-7f77f5ce1000 rw-p 00000000 00:00 0
7f77f5ce1000-7f77f79a9000 r-xp 00000000 08:01 1588926 /opt/intel/composer_xe_2013.5.192/mkl/lib/intel64/libmkl_mc3.so
7f77f79a9000-7f77f7ba8000 ---p 01cc8000 08:01 1588926 /opt/intel/composer_xe_2013.5.192/mkl/lib/intel64/libmkl_mc3.so
7f77f7ba8000-7f77f7bfe000 r--p 01cc7000 08:01 1588926 /opt/intel/composer_xe_2013.5.192/mkl/lib/intel64/libmkl_mc3.so
7f77f7bfe000-7f77f7c05000 rw-p 01d1d000 08:01 1588926 /opt/intel/composer_xe_2013.5.192/mkl/lib/intel64/libmkl_mc3.so
7f77f7c05000-7f77f7edf000 rw-p 00000000 00:00 0
7f77f7edf000-7f77f7f20000 rw-s 00000000 00:10 4491543 /dev/shm/mpich_shar_tmpWGjEkf (deleted)
7f77f7f20000-7f77f7f25000 r-xp 00000000 08:01 1046556 /lib64/libnss_dns-2.12.so
7f77f7f25000-7f77f8124000 ---p 00005000 08:01 1046556 /lib64/libnss_dns-2.12.so
7f77f8124000-7f77f8125000 r--p 00004000 08:01 1046556 /lib64/libnss_dns-2.12.so
7f77f8125000-7f77f8126000 rw-p 00005000 08:01 1046556 /lib64/libnss_dns-2.12.so
7f77f8126000-7f77f8132000 r-xp 00000000 08:01 1046558 /lib64/libnss_files-2.12.so
7f77f8132000-7f77f8332000 ---p 0000c000 08:01 1046558 /lib64/libnss_files-2.12.so
7f77f8332000-7f77f8333000 r--p 0000c000 08:01 1046558 /lib64/libnss_files-2.12.so
7f77f8333000-7f77f8334000 rw-p 0000d000 08:01 1046558 /lib64/libnss_files-2.12.so
7f77f8356000-7f77f835a000 rw-p 00000000 00:00 0
7f77f835a000-7f77f83a5000 r-xp 00000000 08:01 1471398 /opt/intel/composer_xe_2013.5.192/compiler/lib/intel64/libintlc. -2.05911 0.26702 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.26702 0.08864 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
so.5
7f77f83a5000-7f77f85a4000 ---p 0004b000 08:01 1471398 /opt/intel/composer_xe_2013.5.192/compiler/lib/intel64/libintlc.so.5
7f77f85a4000-7f77f85a7000 rw-p 0004a000 08:01 1471398 /opt/intel/composer_xe_2013.5.192/compiler/lib/intel64/libintlc.so.5
7f77f85a7000-7f77f85a9000 rw-p 00000000 00:00 0
7f77f85a9000-7f77f85f4000 r-xp 00000000 08:01 1471401 /opt/intel/composer_xe_2013.5.192/compiler/lib/intel64/libirc.so
7f77f85f4000-7f77f87f3000 ---p 0004b000 08:01 1471401 /opt/intel/composer_xe_2013.5.192/compiler/lib/intel64/libirc.so
7f77f87f3000-7f77f87f6000 rw-p 0004a000 08:01 1471401 /opt/intel/composer_xe_2013.5.192/compiler/lib/intel64/libirc.so
7f77f87f6000-7f77f87f8000 rw-p 00000000 00:00 0
7f77f87f8000-7f77f8f9e000 r-xp 00000000 08:01 1471408 /opt/intel/composer_xe_2013.5.192/compiler/lib/intel64/libsvml.so
7f77f8f9e000-7f77f919d000 ---p 007a6000 08:01 1471408 /opt/intel/ 0.00000 0.00000 -1.11803 0.00000 0.00000 0.13584 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
composer_xe_2013.5.192/compiler/lib/intel64/libsvml.so
7f77f919d000-7f77f91c2000 rw-p 007a5000 08:01 1471408 /opt/intel/composer_xe_2013.5.192/compiler/lib/intel64/libsvml.so
7f77f91c2000-7f77f943c000 r-xp 00000000 08:01 1471396 /opt/intel/composer_xe_2013.5.192/compiler/lib/intel64/libimf.so
7f77f943c000-7f77f963b000 ---p 0027a000 08:01 1471396 /opt/intel/composer_xe_2013.5.192/compiler/lib/intel64/libimf.so
7f77f963b000-7f77f967e000 rw-p 00279000 08:01 1471396 /opt/intel/composer_xe_2013.5.192/compiler/lib/intel64/libimf.so
7f77f967e000-7f77f967f000 rw-p 00000000 00:00 0
7f77f967f000-7f77f979d000 r-xp 00000000 08:01 1471510 /opt/intel/composer_xe_2013.5.192/compiler/lib/intel64/libifcore.so.5
7f77f979d000-7f77f999c000 ---p 0011e000 08:01 1471510 /opt/intel/composer_xe_2013.5.192/compiler/lib/intel64/libifcore.so.5
7f77f999c000-7f77f99ae000 rw-p 0011d000 08:01 1471510 /opt/int======= Backtrace: =========
/lib64/libc.so.6[0x38dcc760e6]
el/composer_xe_2013.5.192/compiler/lib/intel64/libifcore.so.5
7f77f99ae000-7f77f99b5000 rw-p 00000000 00:00 0
7f77f99b5000-7f77f99dc000 r-xp 00000000 08:01 1471518 /opt/intel/composer_xe_2013.5.192/compiler/lib/intel64/libifport.so.5
7f77f99dc000-7f77f9bdb000 ---p 00027000 08:01 1471518 /opt/intel/composer_xe_2013.5.192/compiler/lib/intel64/libifport.so.5
7f77f9bdb000-7f77f9bde000 rw-p 00026000 08:01 1471518 /opt/intel/composer_xe_2013.5.192/compiler/lib/intel64/libifport.so.5
7f77f9bde000-7f77f9be5000 rw-p 00000000 00:00 0
7f77f9be5000-7f77fabe9000 r-xp 00000000 08:01 1588916 /opt/intel/composer_xe_2013.5.192/mkl/lib/intel64/libmkl_core.so
7f77fabe9000-7f77fade9000 ---p 01004000 08:01 1588916 /opt/intel/composer_xe_2013.5.192/mkl/lib/intel64/libmkl_core.so
7f77fade9000-7f77fae26000 r--p 01004000 08:01 1588916 /opt/intel/composer_xe_2013.5.192/mkl/lib/intel64/libmkl_core.so
7f77fae26000-7f77fae3 0.00000 0.00000 0.00000 -1.11803 0.00000 0.00000 0.13584 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0000 rw-p 01041000 08:01 1588916 /opt/intel/composer_xe_2013.5.192/mkl/lib/intel64/libmkl_core.so
7f77fae30000-7f77fae4a000 rw-p 00000000 00:00 0
7f77fae4a000-7f77fb2eb000 r-xp 00000000 08:01 1588932 /opt/intel/composer_xe_2013.5.192/mkl/lib/intel64/libmkl_sequential.so
7f77fb2eb000-7f77fb4eb000 ---p 004a1000 08:01 1588932 /opt/intel/composer_xe_2013.5.192/mkl/lib/intel64/libmkl_sequential.so
7f77fb4eb000-7f77fb4ec000 r--p 004a1000 08:01 1588932 /opt/intel/composer_xe_2013.5.192/mkl/lib/intel64/libmkl_sequential.so
7f77fb4ec000-7f77fb4f8000 rw-p 004a2000 08:01 1588932 /opt/intel/composer_xe_2013.5.192/mkl/lib/intel64/libmkl_sequential.so
7f77fb4f8000-7f77fb4f9000 rw-p 00000000 00:00 0
7f77fb4f9000-7f77fb9fb000 r-xp 00000000 08:01 1588922 /opt/intel/composer_xe_2013.5.192/mkl/lib/intel64/libmkl_intel_lp64.so
7f77fb9fb000-7f77fbbfa000 ---p 00502000 08:01 1588922 /opt/intel/composer_xe_2013.5.192/mkl/lib/intel64/libmkl_intel_lp64.so
7f77fbbfa000-7f77fbbfc000 r--p 00501000 08:01 1588922 /opt/intel/composer_xe_2013.5.192/mkl/lib/intel64/libmkl_intel_lp64.so
7f77fbbfc000-7f77fbc08000 rw-p 00503000 08:01 1588922 /opt/intel/composer_xe_2013.5.192/mkl/lib/intel64/libmkl_intel_lp64.so
7f77fbc08000-7f77fbc0e000 rw-p 00000000 00:00 0
7f77fbc0e000-7f77fcccf000 rw-s 00000000 00:10 4491484 /dev/shm/mpich_shar_tmpJDzWek (deleted)
7fff178f2000-7fff17adf000 rw-p 00000000 00:00 0 [stack]
7fff17bff000-7fff17c00000 r-xp 00000000 00:00 0 [vdso]
ffffffffff600000-ffffffffff601000 r-xp 00000000 00:00 0 [vsyscall]
/opt/intel/composer_xe_2013.5.192/compiler/lib/intel64/libifcore.so.5(for_deallocate+0xb9)[0x7f30b1789dc9]
abinit[0x114893a]
0.00000 0.00000 0.00000 0.00000 -1.11803 0.00000 0.00000 0.13584 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.13584 0.00000 0.00000 0.37486 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.13584 0.00000 0.00000 0.37486 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.13584 0.00000 0.00000 0.37486 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.06307 0.00000 0.00000 0.00000 ...
abinit[0x110506f]
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.06307 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.86544 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.06307 ...
... only 12 components have been written...
=== IMAGINARY PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
abinit[0x5bf036]
0.00000 0.00000 0.00000 0.00000 -0.10764 0.00000 0.00000 0.06765 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.10764 0.00000 0.00000 -0.06765 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.06765 0.00000 0.00000 -0.04253 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.06765 0.00000 0.00000 0.04253 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03494 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
abinit[0x5718c2]
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03494 0.00000 0.00000 ...
... only 12 components have been written...
Atom # 1 - Component dwn-dwn
=== REAL PART:
abinit[0x551cb3]
-2.05911 0.26702 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.26702 0.08864 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -1.11803 0.00000 0.00000 0.13584 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -1.11803 0.00000 0.00000 0.13584 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.11803 0.00000 0.00000 0.13584 0.00000 0.00000 0.00000 0.00000 ...
abinit[0x5535ca]
0.00000 0.00000 0.13584 0.00000 0.00000 0.37486 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.13584 0.00000 0.00000 0.37486 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.13584 0.00000 0.00000 0.37486 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.06307 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.06307 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.86544 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.06307 ...
... only 12 components have been written...
=== IMAGINARY PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
abinit[0x4fab81]
0.00000 0.00000 0.00000 0.00000 0.10764 0.00000 0.00000 -0.06765 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.10764 0.00000 0.00000 0.06765 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.06765 0.00000 0.00000 0.04253 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.06765 0.00000 0.00000 -0.04253 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03494 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
abinit[0x425a7e]
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03494 0.00000 0.00000 ...
... only 12 components have been written...
Atom # 1 - Component up-dwn
abinit[0x414cd3]
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
abinit[0x40af4b]
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.10764 0.00000 0.00000 -0.06765 0.00000 0.00000 0.00000 0.00000 ...
abinit[0x40924c]
0.00000 0.00000 0.00000 -0.10764 0.00000 0.00000 0.06765 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.06765 0.00000 0.00000 0.04253 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.06765 0.00000 0.00000 -0.04253 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03494 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03494 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.06051 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.06051 0.00000 ...
... only 12 components have been written...
=== IMAGINARY PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.10764 0.00000 0.00000 -0.06765 0.00000 0.00000 0.00000 0.00000 0.00000 ...
/lib64/libc.so.6(__libc_start_main+0xfd)[0x38dcc1ecdd]
0.00000 0.00000 -0.10764 0.00000 0.00000 0.06765 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.06765 0.00000 0.00000 0.04253 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.06765 0.00000 0.00000 -0.04253 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03494 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.06051 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.06051 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03494 0.00000 0.00000 0.00000 ...
... only 12 components have been written...
abinit[0x409149]
Atom # 1 - Component dwn-up
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.10764 0.00000 0.00000 0.06765 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.10764 0.00000 0.00000 -0.06765 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.06765 0.00000 0.00000 -0.04253 0.00000 0.00000 0.00000 0.00000 ...
======= Memory map: ========
0.00000 0.00000 0.00000 -0.06765 0.00000 0.00000 0.04253 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03494 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03494 0.00000 0.00000 0.00000 ...
00400000-02e8a000 r-xp 00000000 08:01 437518 /usr/local/bin/abinit
0308a000-031c1000 rw-p 02a8a000 08:01 437518 /usr/local/bin/abinit
031c1000-060c0000 rw-p 00000000 00:00 0
06518000-0762e000 rw-p 00000000 00:00 0 [heap]
38dc400000-38dc420000 r-xp 00000000 08:01 1069927 /lib64/ld-2.12.so
38dc61f000-38dc620000 r--p 0001f000 08:01 1069927 /lib64/ld-2.12.so
38dc620000-38dc621000 rw-p 00020000 08:01 1069927 /lib64/ld-2.12.so
38dc621000-38dc622000 rw-p 00000000 00:00 0
38dc800000-38dc883000 r-xp 00000000 08:01 1069940 /lib64/libm-2.12.so
38dc883000-38dca82000 ---p 00083000 08:01 1069940 /lib64/libm-2.12.so
38dca82000-38dca83000 r--p 00082000 08:01 1069940 /lib64/libm-2.12.so
38dca83000-38dca84000 rw-p 00083000 08:01 1069940 /lib64/libm-2.12.so
38dcc00000-38dcd8a000 r-xp 00000000 08:01 1069928 /lib64/libc-2.12.so
38dcd8a000-38dcf89000 ---p 0018a000 08:01 1069928 /lib64/libc-2.12.so
38dcf89000-38dcf8d000 r--p 00189000 08:01 1069928 /lib64/libc-2.12.so
38dcf8d000-38dcf8e000 rw-p 0018d000 08:01 1069928 /lib64/libc-2.12.so
38dcf8e000-38dcf93000 rw-p 00000000 00:00 0
38dd000000-38dd002000 r-xp 00000000 08:01 1069934 /lib64/libdl-2.12.so
38dd002000-38dd202000 ---p 00002000 08:01 1069934 /lib64/libdl-2.12.so
38dd202000-38dd203000 r--p 00002000 08:01 1069934 /lib64/libdl-2.12.so
38dd203000-38dd204000 rw-p 00003000 08:01 1069934 /lib64/libdl-2.12.so
38dd400000-38dd417000 r-xp 00000000 08:01 1069929 /lib64/libpthread-2.12.so
38dd417000-38dd617000 ---p 00017000 08:01 1069929 /lib64/libpthread-2.12.so
38dd617000-38dd618000 r--p 00017000 08:01 1069929 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.06051 ...
/lib64/libpthread-2.12.so
38dd618000-38dd619000 rw-p 00018000 08:01 1069929 /lib64/libpthread-2.12.so
38dd619000-38dd61d000 rw-p 00000000 00:00 0
38ddc00000-38ddc07000 r-xp 00000000 08:01 1069930 /lib64/librt-2.12.so
38ddc07000-38dde06000 ---p 00007000 08:01 1069930 /lib64/librt-2.12.so
38dde06000-38dde07000 r--p 00006000 08:01 1069930 /lib64/librt-2.12.so
38dde07000-38dde08000 rw-p 00007000 08:01 1069930 /lib64/librt-2.12.so
38de800000-38de816000 r-xp 00000000 08:01 1069936 /lib64/libresolv-2.12.so
38de816000-38dea16000 ---p 00016000 08:01 1069936 /lib64/libresolv-2.12.so
38dea16000-38dea17000 r--p 00016000 08:01 1069936 /lib64/libresolv-2.12.so
38dea17000-38dea18000 rw-p 00017000 08:01 1069936 /lib64/libresolv-2.12.so
38dea18000-38dea1a000 rw-p 00000000 00:00 0
38e3000000-38e3016000 r- 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.06051 0.00000 ...
xp 00000000 08:01 1069943 /lib64/libgcc_s-4.4.7-20120601.so.1
38e3016000-38e3215000 ---p 00016000 08:01 1069943 /lib64/libgcc_s-4.4.7-20120601.so.1
38e3215000-38e3216000 rw-p 00015000 08:01 1069943 /lib64/libgcc_s-4.4.7-20120601.so.1
7f30ac952000-7f30adcdc000 rw-p 00000000 00:00 0
7f30adcdc000-7f30af9a4000 r-xp 00000000 08:01 1588926 /opt/intel/composer_xe_2013.5.192/mkl/lib/intel64/libmkl_mc3.so
7f30af9a4000-7f30afba3000 ---p 01cc8000 08:01 1588926 /opt/intel/composer_xe_2013.5.192/mkl/lib/intel64/libmkl_mc3.so
7f30afba3000-7f30afbf9000 r--p 01cc7000 08:01 1588926 /opt/intel/composer_xe_2013.5.192/mkl/lib/intel64/libmkl_mc3.so
7f30afbf9000-7f30afc00000 rw-p 01d1d000 08:01 1588926 /opt/intel/composer_xe_2013.5.192/mkl/lib/intel64/libmkl_mc3.so
7f30afc00000-7f30aff1f000 rw-p 00000000 00:00 0
7f30aff1f000-7f30aff60000 rw-s 00000000 00:10 4491543 /dev/shm/mpich_shar_tmpWGjEkf (deleted)
7f30aff60000-7f30affa1000 rw-s 00000000 00:10 4491541 /dev/shm/mpich_shar_tmpAXSrjf (deleted)
7f30affa1000-7f30affa6000 r-xp 00000000 08:01 1046556 /lib64/libnss_dns-2.12.so
7f30affa6000-7f30b01a5000 ---p 00005000 08:01 1046556 /lib64/libnss_dns-2.12.so
7f30b01a5000-7f30b01a6000 r--p 00004000 08:01 1046556 /lib64/libnss_dns-2.12.so
7f30b01a6000-7f30b01a7000 rw-p 00005000 08:01 1046556 /lib64/libnss_dns-2.12.so
7f30b01a7000-7f30b01b3000 r-xp 00000000 08:01 1046558 /lib64/libnss_files-2.12.so
7f30b01b3000-7f30b03b3000 ---p 0000c000 08:01 1046558 /lib64/libnss_files-2.12.so
7f30b03b3000-7f30b03b4000 r--p 0000c000 08:01 1046558 /lib64/libnss_files-2.12.so
7f30b03b4000-7f30b03b5000 rw-p 0000d000 08:01 1046558 /lib64/libnss_files-2.12.so
7f30b03d7000-7f30b03db000 rw-p 00000000 00:00 0
7f30b03db000-7f30b0426000 r-xp 00000000 08:01 1471398 /opt/intel/composer_xe_2013.5.192/compiler/lib/intel64/libintlc.so.5
7f30b0426000-7f30b0625000 ---p 0004b000 08:01 1471398 /opt/intel/composer_xe_2013.5.192/compiler/lib/intel64/libintlc.so.5
7f30b0625000-7f30b0628000 rw-p 0004a000 08:01 1471398 /opt/intel/composer_xe_2013.5.192/compiler/lib/intel64/libintlc.so.5
7f30b0628000-7f30b062a000 rw-p 00000000 00:00 0
7f30b062a000-7f30b0675000 r-xp 00000000 08:01 1471401 /opt/intel/composer_xe_2013.5.192/compiler/lib/intel64/libirc.so
7f30b0675000-7f30b0874000 ---p 0004b000 08:01 1471401 /opt/intel/composer_xe_2013.5.192/compiler/lib/intel64/libirc.so
7f30b0874000-7f30b0877000 rw-p 0004a000 08:01 1471401 /opt/intel/composer_xe_2013.5.192/compiler/lib/intel64/libirc.so
7f30b0877000-7f30b0879000 rw-p 00000000 00:00 0
7f30b0879000-7f30b101f000 r-xp 00000000 08:01 1471408 /opt/intel/composer_xe_2013.5.192/compiler/lib/intel64/libsvml.so
7f30b101f000-7f30b121e000 ---p 007a6000 08:01 1471408 /opt/intel/composer_xe_2013.5.192/compiler/lib/intel64/libsvml.so
7f30b121e000-7f30b1243000 rw-p 007a5000 08:01 1471408 /opt/intel/composer_xe_2013.5.192/compiler/lib/intel64/libsvml.so
7f30b1243000-7f30b14bd000 r-xp 00000000 08:01 1471396 /opt/intel/composer_xe_2013.5.192/compiler/lib/intel64/libimf.so
7f30b14bd000-7f30b16bc000 ---p 0027a000 08:01 1471396 /opt/intel/composer_xe_2013.5.192/compiler/lib/intel64/libimf.so
7f30b16bc000-7f30b16ff000 rw-p 00279000 08:01 1471396 /opt/intel/composer_xe_2013.5.192/compiler/lib/intel64/libimf.so
7f30b16ff000-7f30b1700000 rw-p 00000000 00:00 0
7f30b1700000-7f30b181e000 r-xp 00000000 08:01 1471510 /opt/intel/composer_xe_2013.5.192/compiler/lib/intel64/libifcore.so.5
7f30b181e000-7f30b1a1d000 ---p 0011e000 08:01 1471510 /opt/intel/composer_xe_2013.5.192/compiler/lib/intel64/libifcore.so.5
7f30b1a1d000-7f30b1a2f000 rw-p 0011d000 08:01 1471510 /opt/intel/composer_xe_2013.5.192/compiler/lib/intel64/libifcore.so.5
7f30b1a2f000-7f30b1a36000 rw-p 00000000 00:00 0
7f30b1a36000-7f30b1a5d000 r-xp 00000000 08:01 1471518 /opt/intel/composer_xe_2013.5.192/compiler/lib/intel64/libifport.so.5
7f30b1a5d000-7f30b1c5c000 ---p 00027000 08:01 1471518 /opt/intel/composer_xe_2013.5.192/compiler/lib/intel64/libifport.so.5
7f30b1c5c000-7f30b1c5f000 rw-p 00026000 08:01 1471518 /opt/intel/composer_xe_2013.5.192/compiler/lib/intel64/libifport.so.5
7f30b1c5f000-7f30b1c66000 rw-p 00000000 00:00 0
7f30b1c66000-7f30b2c6a000 r-xp 00000000 08:01 1588916 /opt/intel/composer_xe_2013.5.192/mkl/lib/intel64/libmkl_core.so
7f30b2c6a000-7f30b2e6a000 ---p 01004000 08:01 1588916 /opt/intel/composer_xe_2013.5.192/mkl/lib/intel64/libmkl_core.so
7f30b2e6a000-7f30b2ea7000 r--p 01004000 08:01 1588916 /opt/intel/composer_xe_2013.5.192/mkl/lib/intel64/libmkl_core.so
7f30b2ea7000-7f30b2eb1000 rw-p 01041000 08:01 1588916 /opt/intel/composer_xe_2013.5.192/mkl/lib/intel64/libmkl_core.so
7f30b2eb1000-7f30b2ecb000 rw-p 00000000 00:00 0
7f30b2ecb000-7f30b336c000 r-xp 00000000 08:01 1588932 /opt/intel/composer_xe_2013.5.192/mkl/lib/intel64/libmkl_sequential.so
7f30b336c000-7f30b356c000 ---p 004a1000 08:01 1588932 /opt/intel/composer_xe_2013.5.192/mkl/lib/intel64/libmkl_sequential.so
7f30b356c000-7f30b356d000 r--p 004a1000 08:01 1588932 /opt/intel/composer_xe_2013.5.192/mkl/lib/intel64/libmkl_sequential.so
7f30b356d000-7f30b3579000 rw-p 004a2000 08:01 1588932 /opt/intel/composer_xe_2013.5.192/mkl/lib/intel64/libmkl_sequential.so
7f30b3579000-7f30b357a000 rw-p 00000000 00:00 0
7f30b357a000-7f30b3a7c000 r-xp 00000000 08:01 1588922 /opt/intel/composer_xe_2013.5.192/mkl/lib/intel64/libmkl_intel_lp64.so
7f30b3a7c000-7f30b3c7b000 ---p 00502000 08:01 1588922 /opt/intel/composer_xe_2013.5.192/mkl/lib/intel64/libmkl_intel_lp64.so
7f30b3c7b000-7f30b3c7d000 r--p 00501000 08:01 1588922 /opt/intel/composer_xe_2013.5.192/mkl/lib/intel64/libmkl_intel_lp64.so
7f30b3c7d000-7f30b3c89000 rw-p 00503000 08:01 1588922 /opt/intel/composer_xe_2013.5.192/mkl/lib/intel64/libmkl_intel_lp64.so
7f30b3c89000-7f30b3c8f000 rw-p 00000000 00:00 0
7f30b3c8f000-7f30b4d50000 rw-s 00000000 00:10 4491484 /dev/shm/mpich_shar_tmpJDzWek (deleted)
7fff676f4000-7fff678e1000 rw-p 00000000 00:00 0 [stack]
7fff6798b000-7fff6798c000 r-xp 00000000 00:00 0 [vdso]
ffffffffff600000-ffffffffff601000 r-xp 00000000 00:00 0 [vsyscall]
... only 12 components have been written...
=== IMAGINARY PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.10764 0.00000 0.00000 -0.06765 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.10764 0.00000 0.00000 0.06765 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.06765 0.00000 0.00000 0.04253 0.00000 0.00000 0.00000 0.00000 0.00000 ...
*** glibc detected *** abinit: malloc(): memory corruption (fast): 0x00000000075ac330 ***
0.00000 0.00000 0.06765 0.00000 0.00000 -0.04253 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03494 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.06051 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.06051 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03494 0.00000 0.00000 0.00000 ...
... only 12 components have been written...
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= EXIT CODE: 6
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6)
This typically refers to a problem with your application.
Please see the FAQ page for debugging suggestions
The dataset for W is taken from Abinit website. Using separately either pawspnorb 1 or useexexch 1 ends with no errors.
Thanks