New compilation and segmentation faults

Questions regarding the compilation of VASP on various platforms: hardware, compilers and libraries, etc.


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ng
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New compilation and segmentation faults

#1 Post by ng » Wed Oct 17, 2007 2:55 am

Hi,

IBM p575 with xlf90 compiler, OS = AIX 5.3

I have a parallel version of vasp (4.6) compiled with mpi - but it dies after 5 or 6 iterations for each system I have tested with a segmentation fault. I am pretty sure that this should not be a memory issue, as I have tried increasing this and it seems to be a systematic problem. e.g. for the ZnO benchmark I get
running on 8 nodes
distr: one band on 1 nodes, 8 groups
vasp.4.6.21 23Feb03 complex
POSCAR found : 2 types and 4 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected
FFT: planning ... 1
reading WAVECAR
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.212310080706E+03 0.21231E+03 -0.13908E+04 11760 0.228E+03
DAV: 2 0.159873211399E+01 -0.21071E+03 -0.19908E+03 11000 0.364E+02
DAV: 3 -0.209552998554E+02 -0.22554E+02 -0.22370E+02 11768 0.116E+02
DAV: 4 -0.213289625180E+02 -0.37366E+00 -0.37335E+00 11984 0.159E+01
DAV: 5 -0.213312742778E+02 -0.23118E-02 -0.23117E-02 11864 0.123E+00 0.105E+01
DAV: 6 -0.220796307926E+02 -0.74836E+00 -0.34184E+01 16960 0.167E+02
which looks normal enough, and the only warnings I see in OUTCAR are about the wrap around errors, but at this point it stops with only the message:
ERROR: 0031-250 task 0: Segmentation fault
ERROR: 0031-250 task 6: Terminated
ERROR: 0031-250 task 1: Terminated
ERROR: 0031-250 task 2: Terminated
ERROR: 0031-250 task 3: Terminated
ERROR: 0031-250 task 4: Terminated
ERROR: 0031-250 task 5: Terminated
ERROR: 0031-250 task 7: Terminated

It behaves very similarly for a couple of other systems - managing 5 or 6 iterations only.
I have tried the obvious things (increasing memory, decreasing no. of k-points to see if it makes a difference) but I think there is probably something at compilation time that needs fixing.

Hope someone can comment or suggest something to try!
Thanks


Makefile follows:
.SUFFIXES: .inc .f .F
#-----------------------------------------------------------------------

# all CPP processed fortran files have the extension .f
SUFFIX=.f

#-----------------------------------------------------------------------
# fortran compiler and linker
#-----------------------------------------------------------------------

FC=mpxlf90_r
FCL=$(FC)
#-----------------------------------------------------------------------
# C-preprocessor define any of the flags given below
# NGXhalf charge density reduced in X direction
# wNGXhalf gamma point only reduced in X direction
# CACHE_SIZE 5001 for SP3 and Power 3
# 32768 for 550,590,3CT
# 8001 595/397 quad word systems
#-----------------------------------------------------------------------
CPP_ = /usr/ccs/lib/cpp -P
OFLAG = -O3 -qarch=auto -qipa -q32
OFLAG_HIGH = $(OFLAG)
OBJ_HIGH = none
OBJ_NOOPT = none
DEBUG = -g
INCS =
INLINE = $(OFLAG) -Q+dfro1,+dfro2,+dfq1,+dfq2,+fun,+expw,+cpw,+CORLSD,+GCOR,+cpwsp

# just in case of testing the f77 fft routines
FFLAGS_F77= -qautodbl=dblpad -qdpc=e -O3 -qarch=auto

#-----------------------------------------------------------------------
# options for linking
# the following option increases the size of the data frame
#-----------------------------------------------------------------------
LINK = -Wl,-bD:1000000000 -qipa

FFT3D = fftmpi.o fftmpi_map.o fft3dlib.o
#-----------------------------------------------------------------------
# fortran linker for mpi:
#-----------------------------------------------------------------------

FC=/usr/bin/mpxlf90_r
FCL=$(FC)

#-----------------------------------------------------------------------
# additional options for CPP in parallel version (see also above):
# NGZhalf charge density reduced in Z direction
# wNGZhalf gamma point only reduced in Z direction
# scaLAPACK use scaLAPACK (usually slower on 100 Mbit Net)
#-----------------------------------------------------------------------

CPP = $(CPP_) -DNGZhalf -DMPI -Dessl -DHOST=\"IBMBF\" -DMPI_BLOCK=500\
-Dkind8 -DCACHE_SIZE=0 -Davoidalloc -DIFC -DPGF90 \
-DRPROMU_DGEMV -DRACCMU_DGEMV -Duse_collective -DWAVECAR_double \
$*.F >$*$(SUFFIX)
#-----------------------------------------------------------------------
# libraries for mpi
#-----------------------------------------------------------------------

#LIB = -L../vasp.4.lib -ldmy
#./vasp.4.lib/lapack_double.o ../vasp.4.lib/linpack_double.o
#$(LAPACK) $(SCA) $(BLAS)
LIB = -L../vasp.4.lib -ldmy ../vasp.4.lib/lapack_double.o ../vasp.4.lib/linpack_double.o \
-lesslsmp -L/usr/lpp/ppe.poe/lib/ -lmpi

#-----------------------------------------------------------------------
# general rules and compile lines
#-----------------------------------------------------------------------

# general rules and compile lines
#-----------------------------------------------------------------------
BASIC= symmetry.o symlib.o lattlib.o random.o

SOURCE= base.o mpi.o smart_allocate.o xml.o \
constant.o jacobi.o main_mpi.o scala.o \
asa.o lattice.o poscar.o ini.o setex.o radial.o \
pseudo.o mgrid.o mkpoints.o wave.o wave_mpi.o $(BASIC) \
nonl.o nonlr.o dfast.o choleski2.o \
mix.o charge.o xcgrad.o xcspin.o potex1.o potex2.o \
metagga.o constrmag.o pot.o cl_shift.o force.o dos.o elf.o \
tet.o hamil.o steep.o \
chain.o dyna.o relativistic.o LDApU.o sphpro.o paw.o us.o \
ebs.o wavpre.o wavpre_noio.o broyden.o \
dynbr.o rmm-diis.o reader.o writer.o tutor.o xml_writer.o \
brent.o stufak.o fileio.o opergrid.o stepver.o \
dipol.o xclib.o chgloc.o subrot.o optreal.o davidson.o \
edtest.o electron.o shm.o pardens.o paircorrection.o \
optics.o constr_cell_relax.o stm.o finite_diff.o \
elpol.o setlocalpp.o




vasp: $(SOURCE) $(FFT3D) $(INC) main.o
rm -f vasp
$(FCL) -o vasp $(LINK) main.o $(SOURCE) $(FFT3D) $(LIB)
makeparam: $(SOURCE) $(FFT3D) makeparam.o main.F $(INC)
$(FCL) -o makeparam $(LINK) makeparam.o $(SOURCE) $(FFT3D) $(LIB)
zgemmtest: zgemmtest.o base.o random.o $(INC)
$(FCL) -o zgemmtest $(LINK) zgemmtest.o random.o base.o $(LIB)
dgemmtest: dgemmtest.o base.o random.o $(INC)
$(FCL) -o dgemmtest $(LINK) dgemmtest.o random.o base.o $(LIB)
ffttest: base.o smart_allocate.o mpi.o mgrid.o random.o ffttest.o $(FFT3D) $(INC)
$(FCL) -o ffttest $(LINK) ffttest.o mpi.o mgrid.o random.o smart_allocate.o base.o $(FFT3D) $(LIB)
kpoints: $(SOURCE) $(FFT3D) makekpoints.o main.F $(INC)
$(FCL) -o kpoints $(LINK) makekpoints.o $(SOURCE) $(FFT3D) $(LIB)

clean:
-rm -f *.g *.f *.o *.L *.mod ; touch *.F

main.o: main$(SUFFIX)
$(FC) $(FFLAGS)$(DEBUG) $(INCS) -c main$(SUFFIX)
xcgrad.o: xcgrad$(SUFFIX)
$(FC) $(FFLAGS) $(INLINE) $(INCS) -c xcgrad$(SUFFIX)
xcspin.o: xcspin$(SUFFIX)
$(FC) $(FFLAGS) $(INLINE) $(INCS) -c xcspin$(SUFFIX)

makeparam.o: makeparam$(SUFFIX)
$(FC) $(FFLAGS)$(DEBUG) $(INCS) -c makeparam$(SUFFIX)

makeparam$(SUFFIX): makeparam.F main.F
#
# MIND: I do not have a full dependency list for the include
# and MODULES: here are only the minimal basic dependencies
# if one strucuture is changed then touch_dep must be called
# with the corresponding name of the structure
#
base.o: base.inc base.F
mgrid.o: mgrid.inc mgrid.F
constant.o: constant.inc constant.F
lattice.o: lattice.inc lattice.F
setex.o: setexm.inc setex.F
pseudo.o: pseudo.inc pseudo.F
poscar.o: poscar.inc poscar.F
mkpoints.o: mkpoints.inc mkpoints.F
wave.o: wave.inc wave.F
nonl.o: nonl.inc nonl.F
nonlr.o: nonlr.inc nonlr.F
fftw3.o: fftw3.f

$(OBJ_HIGH):
$(CPP)
$(FC) $(FFLAGS) $(OFLAG_HIGH) $(INCS) -c $*$(SUFFIX)
$(OBJ_NOOPT):
$(CPP)
$(FC) $(FFLAGS) $(INCS) -c $*$(SUFFIX)

fft3dlib_f77.o: fft3dlib_f77.F
$(CPP)
$(F77) $(FFLAGS_F77) -c $*$(SUFFIX)

.F.o:
$(CPP)
$(FC) $(FFLAGS) $(OFLAG) $(INCS) -c $*$(SUFFIX)
.F$(SUFFIX):
$(CPP)
$(SUFFIX).o:
$(FC) $(FFLAGS) $(OFLAG) $(INCS) -c $*$(SUFFIX)

# special rules
#-----------------------------------------------------------------------

#$(FC) $(FFLAGS) $(INCS) -qoptimize=2 -O2 -c $*$(SUFFIX)
radial.o: radial.F
$(CPP)
$(FC) $(FFLAGS) $(INCS) -c $*$(SUFFIX)

nonl.o: nonl.F
$(CPP)
$(FC) $(FFLAGS) $(INCS) -O -c $*$(SUFFIX)

paw.o: paw.F
$(CPP)
$(FC) $(FFLAGS) $(INCS) -O1 -c $*$(SUFFIX)

pseudo.o: pseudo.F
$(CPP)
$(FC) $(FFLAGS) $(INCS) -O1 -c $*$(SUFFIX)



----UPDATE----
I copy the contents of the output files here for further information

OUTCAR:
vasp.4.6.21 23Feb03 complex
executed on IBMBF date 2007.10.17 15:41:09
running on 8 nodes
distr: one band on 1 nodes, 8 groups


--------------------------------------------------------------------------------------------------------


INCAR:
POTCAR: US Zn
POTCAR: US O
POTCAR: US Zn
VRHFIN =Zn: d10 p2
LEXCH = 91
EATOM = 1489.7187 eV, 109.4912 Ry
TITEL = US Zn
LULTRA = T use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.300 partial core radius
POMASS = 65.390; ZVAL = 12.000 mass and valenz
RCORE = 2.650 outmost cutoff radius
RWIGS = 2.650; RWIGS = 1.402 wigner-seitz radius (au A)
ENMAX = 209.545; ENMIN = 157.159 eV
EAUG = 346.344

RCLOC = 1.828 cutoff for local pot
LCOR = T correct aug charges
RMAX = 3.185 core radius for proj-oper
QCUT = -3.924; QGAM = 7.849 optimization parameters

Description
l E TYP RCUT TYP RCUT
2 .000 7 2.150 23 2.650
2 .000 7 2.150 23 2.650
0 .000 15 2.360 23 2.360
0 .000 15 2.360 23 2.360
1 -.200 15 2.360 23 2.650
1 .000 15 2.360 23 2.650
3 .000 7 .000 0 .000
local pseudopotential read in
partial core-charges read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
augmentation charges read in

number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18

POTCAR: US O
VRHFIN =O: s2p4
LEXCH = 91
EATOM = 429.1268 eV, 31.5399 Ry
TITEL = US O
LULTRA = T use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = .000 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.550 outmost cutoff radius
RWIGS = 1.400; RWIGS = .741 wigner-seitz radius (au A)
ENMAX = 395.994; ENMIN = 296.995 eV
EAUG = 700.000

ICORE = 2 local potential
LCOR = T correct aug charges
RMAX = 2.317 core radius for proj-oper
QCUT = -5.395; QGAM = 10.790 optimization parameters

Description
l E TYP RCUT TYP RCUT
0 .000 15 1.130 23 1.400
0 .000 15 1.130 23 1.400
1 .000 15 1.130 23 1.550
1 .000 15 1.130 23 1.550
2 .000 7 1.550 7 1.550
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
augmentation charges read in

number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8

US Zn :
energy of atom 1 EATOM=-1489.7187
kinetic energy error for atom= 0.0017 (will be added to EATOM!!)
US O :
energy of atom 2 EATOM= -429.1268
kinetic energy error for atom= 0.0618 (will be added to EATOM!!)

EXHCAR: internal setup
exchange correlation table for LEXCH = 7
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000

POSCAR: ZnO: P63mc
positions in direct lattice
No initial velocities read in



--------------------------------------------------------------------------------------------------------


ion position nearest neighbor table
1 0.333 0.667 0.000- 3 2.03 4 2.06 4 2.06 4 2.06 2 3.33 2 3.33 2 3.33 2 3.33
2 3.33 2 3.33
2 0.667 0.333 0.500- 4 2.03 3 2.06 3 2.06 3 2.06 1 3.33 1 3.33 1 3.33 1 3.33
1 3.33 1 3.33
3 0.333 0.667 0.375- 1 2.03 2 2.06 2 2.06 2 2.06
4 0.667 0.333 0.875- 2 2.03 1 2.06 1 2.06 1 2.06

LATTYP: Found a hexagonal cell.
ALAT = 3.3750134340
C/A-ratio = 1.6022936222

Lattice vectors:

A1 = ( 1.6875000000, -2.9228512500, 0.0000000000)
A2 = ( 1.6875000000, 2.9228512500, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 5.4077625000)
Subroutine PRICEL returns:
Original cell was already a primitive cell.


Analysis of symmetry for initial positions (statically):

Routine SETGRP: Setting up the symmetry group for a
hexagonal supercell.


Subroutine GETGRP returns: Found 4 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 24 trial point group operations.


The static configuration has the point symmetry C_1h.
The point group associated with its full space group is C_2v.

Analysis of symmetry for dynamics (positions and initial velocities):

Subroutine DYNSYM returns: Found 4 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 4 trial space group operations
(whereof 2 operations were pure point group operations)
and found also 1 'primitive' translations


The dynamic configuration has the point symmetry C_1h.
The point group associated with its full space group is C_2v.


KPOINTS: ZnO P63mc k_scan

Automatic generation of k-mesh.

Subroutine IBZKPT returns following result:
===========================================

Found 216 irreducible k-points:

Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.090909 0.000000 0.000000 4.000000
0.181818 0.000000 0.000000 4.000000
0.272727 0.000000 0.000000 4.000000
0.363636 0.000000 0.000000 4.000000
0.454545 0.000000 0.000000 4.000000
0.090909 0.090909 0.000000 2.000000
0.181818 0.090909 0.000000 4.000000
0.272727 0.090909 0.000000 4.000000
0.363636 0.090909 0.000000 4.000000
0.454545 0.090909 0.000000 4.000000
-0.454545 0.090909 0.000000 4.000000
-0.363636 0.090909 0.000000 4.000000
-0.272727 0.090909 0.000000 4.000000
-0.181818 0.090909 0.000000 4.000000
-0.090909 0.090909 0.000000 2.000000
0.181818 0.181818 0.000000 2.000000
0.272727 0.181818 0.000000 4.000000
0.363636 0.181818 0.000000 4.000000
0.454545 0.181818 0.000000 4.000000
-0.454545 0.181818 0.000000 4.000000
-0.363636 0.181818 0.000000 4.000000
-0.272727 0.181818 0.000000 4.000000
-0.181818 0.181818 0.000000 2.000000
0.272727 0.272727 0.000000 2.000000
0.363636 0.272727 0.000000 4.000000
0.454545 0.272727 0.000000 4.000000
-0.454545 0.272727 0.000000 4.000000
-0.363636 0.272727 0.000000 4.000000
-0.272727 0.272727 0.000000 2.000000
0.363636 0.363636 0.000000 2.000000
0.454545 0.363636 0.000000 4.000000
-0.454545 0.363636 0.000000 4.000000
-0.363636 0.363636 0.000000 2.000000
0.454545 0.454545 0.000000 2.000000
-0.454545 0.454545 0.000000 2.000000
0.000000 0.000000 0.090909 2.000000
0.090909 0.000000 0.090909 8.000000
0.181818 0.000000 0.090909 8.000000
0.272727 0.000000 0.090909 8.000000
0.363636 0.000000 0.090909 8.000000
0.454545 0.000000 0.090909 8.000000
0.090909 0.090909 0.090909 4.000000
0.181818 0.090909 0.090909 8.000000
0.272727 0.090909 0.090909 8.000000
0.363636 0.090909 0.090909 8.000000
0.454545 0.090909 0.090909 8.000000
-0.454545 0.090909 0.090909 8.000000
-0.363636 0.090909 0.090909 8.000000
-0.272727 0.090909 0.090909 8.000000
-0.181818 0.090909 0.090909 8.000000
-0.090909 0.090909 0.090909 4.000000
0.181818 0.181818 0.090909 4.000000
0.272727 0.181818 0.090909 8.000000
0.363636 0.181818 0.090909 8.000000
0.454545 0.181818 0.090909 8.000000
-0.454545 0.181818 0.090909 8.000000
-0.363636 0.181818 0.090909 8.000000
-0.272727 0.181818 0.090909 8.000000
-0.181818 0.181818 0.090909 4.000000
0.272727 0.272727 0.090909 4.000000
0.363636 0.272727 0.090909 8.000000
0.454545 0.272727 0.090909 8.000000
-0.454545 0.272727 0.090909 8.000000
-0.363636 0.272727 0.090909 8.000000
-0.272727 0.272727 0.090909 4.000000
0.363636 0.363636 0.090909 4.000000
0.454545 0.363636 0.090909 8.000000
-0.454545 0.363636 0.090909 8.000000
-0.363636 0.363636 0.090909 4.000000
0.454545 0.454545 0.090909 4.000000
-0.454545 0.454545 0.090909 4.000000
0.000000 0.000000 0.181818 2.000000
0.090909 0.000000 0.181818 8.000000
0.181818 0.000000 0.181818 8.000000
0.272727 0.000000 0.181818 8.000000
0.363636 0.000000 0.181818 8.000000
0.454545 0.000000 0.181818 8.000000
0.090909 0.090909 0.181818 4.000000
0.181818 0.090909 0.181818 8.000000
0.272727 0.090909 0.181818 8.000000
0.363636 0.090909 0.181818 8.000000
0.454545 0.090909 0.181818 8.000000
-0.454545 0.090909 0.181818 8.000000
-0.363636 0.090909 0.181818 8.000000
-0.272727 0.090909 0.181818 8.000000
-0.181818 0.090909 0.181818 8.000000
-0.090909 0.090909 0.181818 4.000000
0.181818 0.181818 0.181818 4.000000
0.272727 0.181818 0.181818 8.000000
0.363636 0.181818 0.181818 8.000000
0.454545 0.181818 0.181818 8.000000
-0.454545 0.181818 0.181818 8.000000
-0.363636 0.181818 0.181818 8.000000
-0.272727 0.181818 0.181818 8.000000
-0.181818 0.181818 0.181818 4.000000
0.272727 0.272727 0.181818 4.000000
0.363636 0.272727 0.181818 8.000000
0.454545 0.272727 0.181818 8.000000
-0.454545 0.272727 0.181818 8.000000
-0.363636 0.272727 0.181818 8.000000
-0.272727 0.272727 0.181818 4.000000
0.363636 0.363636 0.181818 4.000000
0.454545 0.363636 0.181818 8.000000
-0.454545 0.363636 0.181818 8.000000
-0.363636 0.363636 0.181818 4.000000
0.454545 0.454545 0.181818 4.000000
-0.454545 0.454545 0.181818 4.000000
0.000000 0.000000 0.272727 2.000000
0.090909 0.000000 0.272727 8.000000
0.181818 0.000000 0.272727 8.000000
0.272727 0.000000 0.272727 8.000000
0.363636 0.000000 0.272727 8.000000
0.454545 0.000000 0.272727 8.000000
0.090909 0.090909 0.272727 4.000000
0.181818 0.090909 0.272727 8.000000
0.272727 0.090909 0.272727 8.000000
0.363636 0.090909 0.272727 8.000000
0.454545 0.090909 0.272727 8.000000
-0.454545 0.090909 0.272727 8.000000
-0.363636 0.090909 0.272727 8.000000
-0.272727 0.090909 0.272727 8.000000
-0.181818 0.090909 0.272727 8.000000
-0.090909 0.090909 0.272727 4.000000
0.181818 0.181818 0.272727 4.000000
0.272727 0.181818 0.272727 8.000000
0.363636 0.181818 0.272727 8.000000
0.454545 0.181818 0.272727 8.000000
-0.454545 0.181818 0.272727 8.000000
-0.363636 0.181818 0.272727 8.000000
-0.272727 0.181818 0.272727 8.000000
-0.181818 0.181818 0.272727 4.000000
0.272727 0.272727 0.272727 4.000000
0.363636 0.272727 0.272727 8.000000
0.454545 0.272727 0.272727 8.000000
-0.454545 0.272727 0.272727 8.000000
-0.363636 0.272727 0.272727 8.000000
-0.272727 0.272727 0.272727 4.000000
0.363636 0.363636 0.272727 4.000000
0.454545 0.363636 0.272727 8.000000
-0.454545 0.363636 0.272727 8.000000
-0.363636 0.363636 0.272727 4.000000
0.454545 0.454545 0.272727 4.000000
-0.454545 0.454545 0.272727 4.000000
0.000000 0.000000 0.363636 2.000000
0.090909 0.000000 0.363636 8.000000
0.181818 0.000000 0.363636 8.000000
0.272727 0.000000 0.363636 8.000000
0.363636 0.000000 0.363636 8.000000
0.454545 0.000000 0.363636 8.000000
0.090909 0.090909 0.363636 4.000000
0.181818 0.090909 0.363636 8.000000
0.272727 0.090909 0.363636 8.000000
0.363636 0.090909 0.363636 8.000000
0.454545 0.090909 0.363636 8.000000
-0.454545 0.090909 0.363636 8.000000
-0.363636 0.090909 0.363636 8.000000
-0.272727 0.090909 0.363636 8.000000
-0.181818 0.090909 0.363636 8.000000
-0.090909 0.090909 0.363636 4.000000
0.181818 0.181818 0.363636 4.000000
0.272727 0.181818 0.363636 8.000000
0.363636 0.181818 0.363636 8.000000
0.454545 0.181818 0.363636 8.000000
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0.272727 0.181818 0.454545 8.000000
0.363636 0.181818 0.454545 8.000000
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Following cartesian coordinates:
Coordinates Weight
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0.181818 -0.104972 0.000000 4.000000
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0.363636 -0.209944 0.000000 4.000000
0.454545 -0.262431 0.000000 4.000000
0.181818 0.000000 0.000000 2.000000
0.272727 -0.052486 0.000000 4.000000
0.363636 -0.104972 0.000000 4.000000
0.454545 -0.157458 0.000000 4.000000
0.545455 -0.209944 0.000000 4.000000
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-0.090909 0.157458 0.000000 4.000000
0.000000 0.104972 0.000000 2.000000
0.363636 0.000000 0.000000 2.000000
0.454545 -0.052486 0.000000 4.000000
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-0.090909 0.262431 0.000000 4.000000
0.000000 0.209944 0.000000 2.000000
0.545455 0.000000 0.000000 2.000000
0.636364 -0.052486 0.000000 4.000000
0.727273 -0.104972 0.000000 4.000000
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0.727273 0.000000 0.000000 2.000000
0.818182 -0.052486 0.000000 4.000000
-0.090909 0.472375 0.000000 4.000000
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0.909091 0.000000 0.000000 2.000000
0.000000 0.524861 0.000000 2.000000
0.000000 0.000000 0.056737 2.000000
0.090909 -0.052486 0.056737 8.000000
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0.181818 0.000000 0.056737 4.000000
0.272727 -0.052486 0.056737 8.000000
0.363636 -0.104972 0.056737 8.000000
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0.727273 0.000000 0.170210 4.000000
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0.000000 0.419889 0.170210 4.000000
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0.181818 0.000000 0.226946 4.000000
0.272727 -0.052486 0.226946 8.000000
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0.454545 -0.157458 0.226946 8.000000
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0.000000 0.000000 0.283683 2.000000
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0.181818 0.000000 0.283683 4.000000
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0.818182 -0.052486 0.283683 8.000000
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0.000000 0.419889 0.283683 4.000000
0.909091 0.000000 0.283683 4.000000
0.000000 0.524861 0.283683 4.000000

TETIRR: Found 2001 inequivalent tetrahedra from 7986


--------------------------------------------------------------------------------------------------------




Dimension of arrays:
k-Points NKPTS = 216 number of bands NBANDS= 24
number of dos NEDOS = 301 number of ions NIONS = 4
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 7168
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 10154
dimension x,y,z NGX = 16 NGY = 16 NGZ = 28
dimension x,y,z NGXF= 30 NGYF= 30 NGZF= 48
support grid NGXF= 30 NGYF= 30 NGZF= 48
ions per type = 2 2
NGX,Y,Z is equivalent to a cutoff of 7.88, 7.88, 8.61 a.u.
NGXF,Y,Z is equivalent to a cutoff of 14.78, 14.78, 14.76 a.u.


I would recommend the setting:
dimension x,y,z NGX = 16 NGY = 16 NGZ = 26
SYSTEM = ZnO P63mc
POSCAR = ZnO: P63mc

Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = "high" medium, high low
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
METAGGA= F non-selfconsistent MetaGGA calc.

Electronic Relaxation 1
ENCUT = 396.0 eV 29.10 Ry 5.39 a.u. 5.48 5.48 8.77*2*pi/ulx,y,z
ENINI = 396.0 initial cutoff
ENAUG = 700.0 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-03 stopping-criterion for ELM
LREAL = F real-space projection
LCOMPAT= F compatible to vasp.4.4
LREAL_COMPAT= F compatible to vasp.4.5.1-3
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 0 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000
Ionic relaxation
EDIFFG = 0.1E-02 stopping-criterion for IOM
NSW = 1000 number of steps for IOM
NBLOCK = 1; KBLOCK = 1000 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 4 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 1 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces

POTIM = 0.50 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.260E-27a.u.
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress

Mass of Ions in am
POMASS = 65.39 16.00
Ionic Valenz
ZVAL = 12.00 6.00
Atomic Wigner-Seitz radii
RWIGS = -1.00 -1.00
NELECT = 36.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down

DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
ISMEAR = -5; SIGMA = 0.10 broadening in eV -4-tet -1-fermi 0-gaus

Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation
IMIX = 4 mixing-type and parameters
AMIX = 0.80; BMIX = 1.00
AMIX_MAG = 3.20; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1

Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.11E-05 absolut break condition
DEPER = 0.30 relativ break condition

TIME = 0.10 timestep for ELM

volume/ion in A,a.u. = 13.34 90.00
Fermi-wavevector in a.u.,eV,Ry = 1.435962 28.055037 2.061987

Second variation
LSECVAR= F do a second variation

Write flags
LWAVE = F write WAVECAR
LCHARG = T write CHGCAR
LVTOT = F write LOCPOT, local potential
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT)


Dipole corrections
IDIPOL = 0 1-x, 2-y, 3-z
LDIPOL = F correct potential



--------------------------------------------------------------------------------------------------------


conjugate gradient relaxation of ions
charge density will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
performe sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.8000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 6
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces (improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Fermi weights with tetrahedron method with Bloechl corrections


--------------------------------------------------------------------------------------------------------


energy-cutoff : 395.99
volume of cell : 53.35
direct lattice vectors reciprocal lattice vectors
1.687500000 -2.922851250 0.000000000 0.296296296 -0.171065839 0.000000000
1.687500000 2.922851250 0.000000000 0.296296296 0.171065839 0.000000000
0.000000000 0.000000000 5.407762500 0.000000000 0.000000000 0.184919364

length of vectors
3.375013434 3.375013434 5.407762500 0.342133039 0.342133039 0.184919364



k-points in units of 2pi/SCALE and weight: ZnO P63mc k_scan
0.00000000 0.00000000 0.00000000 0.001
0.09090909 -0.05248611 0.00000000 0.003
0.18181818 -0.10497222 0.00000000 0.003
0.27272727 -0.15745833 0.00000000 0.003
0.36363636 -0.20994444 0.00000000 0.003
0.45454545 -0.26243055 0.00000000 0.003
0.18181818 0.00000000 0.00000000 0.002
0.27272727 -0.05248611 0.00000000 0.003
0.36363636 -0.10497222 0.00000000 0.003
0.45454545 -0.15745833 0.00000000 0.003
0.54545455 -0.20994444 0.00000000 0.003
-0.36363636 0.31491666 0.00000000 0.003
-0.27272727 0.26243055 0.00000000 0.003
-0.18181818 0.20994444 0.00000000 0.003
-0.09090909 0.15745833 0.00000000 0.003
0.00000000 0.10497222 0.00000000 0.002
0.36363636 0.00000000 0.00000000 0.002
0.45454545 -0.05248611 0.00000000 0.003
0.54545455 -0.10497222 0.00000000 0.003
0.63636364 -0.15745833 0.00000000 0.003
-0.27272727 0.36740277 0.00000000 0.003
-0.18181818 0.31491666 0.00000000 0.003
-0.09090909 0.26243055 0.00000000 0.003
0.00000000 0.20994444 0.00000000 0.002
0.54545455 0.00000000 0.00000000 0.002
0.63636364 -0.05248611 0.00000000 0.003
0.72727273 -0.10497222 0.00000000 0.003
-0.18181818 0.41988888 0.00000000 0.003
-0.09090909 0.36740277 0.00000000 0.003
0.00000000 0.31491666 0.00000000 0.002
0.72727273 0.00000000 0.00000000 0.002
0.81818182 -0.05248611 0.00000000 0.003
-0.09090909 0.47237499 0.00000000 0.003
0.00000000 0.41988888 0.00000000 0.002
0.90909091 0.00000000 0.00000000 0.002
0.00000000 0.52486110 0.00000000 0.002
0.00000000 0.00000000 0.05673662 0.002
0.09090909 -0.05248611 0.05673662 0.006
0.18181818 -0.10497222 0.05673662 0.006
0.27272727 -0.15745833 0.05673662 0.006
0.36363636 -0.20994444 0.05673662 0.006
0.45454545 -0.26243055 0.05673662 0.006
0.18181818 0.00000000 0.05673662 0.003
0.27272727 -0.05248611 0.05673662 0.006
0.36363636 -0.10497222 0.05673662 0.006
0.45454545 -0.15745833 0.05673662 0.006
0.54545455 -0.20994444 0.05673662 0.006
-0.36363636 0.31491666 0.05673662 0.006
-0.27272727 0.26243055 0.05673662 0.006
-0.18181818 0.20994444 0.05673662 0.006
-0.09090909 0.15745833 0.05673662 0.006
0.00000000 0.10497222 0.05673662 0.003
0.36363636 0.00000000 0.05673662 0.003
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Last edited by ng on Wed Oct 17, 2007 2:55 am, edited 1 time in total.
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New compilation and segmentation faults

#2 Post by admin » Thu Oct 18, 2007 8:41 am

please check whether -Dessl is conflicting the additional link to the vasp.4.lib version of the lapack_double: the calling sequence of some parameters of the LAPACK included in the ESSL deviates from the standard calling sequence (mkl-lapack, lapack_double)
Last edited by admin on Thu Oct 18, 2007 8:41 am, edited 1 time in total.
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