I have encountered some error when doing a GW calculation with the new abinit-6.6.1 using the paw formalism (working good for PW), I don't know if it is some problem with the build or what this is related to?
rdqps: reading QP wavefunctions of the previous step
looking for file Diamond_paw_GWi_DS3_QPS
file not found, 1st iteration initialized with KS eigenelements
Code: Select all
sigma : calculating QP occupation numbers
top of valence [eV] 9.99
bottom of conduction [eV] 14.09
Fermi energy [eV] 12.04
planewave contribution to nelect: 7.5157
-P-0000
-P-0000 Subroutine Unknown:0:ERROR
-P-0000 ug for (band, ik_ibz, spin): 22 1 1 is not stored in memory!
-P-0000
-P-0000 leave_new : decision taken to exit ...
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
...
...
=== Build Information ===
Version : 6.6.1
Build target : x86_64_linux_intel11.1
Build date : 20110228
=== Compiler Suite ===
C compiler : intel11.1
CFLAGS : -g -O2 -vec-report0
C++ compiler : intel11.1
CXXFLAGS : -g -O2 -vec-report0
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_xeon
...
-P-0000 leave_new : calling XMPI_ABORT...
MPI_ERROR_STRING: MPI_ERR_UNKNOWN: unknown error
Anyone knows what can be the problem?
Regards
Henrik