[Wannier] Query about Wannier90 v2.0.1 + Error to install Wannier90 V1.2

Sufyan Ramzan sufyanramzan306 at gmail.com
Mon Jul 9 19:39:09 CEST 2018


Dear wannier90 users,

I have two queries which I faced while plotting GW band structure of a 2D
material,

*P1.* I started using wannier90 v2.0.1 interfaced with VASP 5.4.4 installed
by IT expert on HPC. I am able to successfully run wannier90 with VASP
without spin, though VASP wiki says wannier V2 is not compatible with vasp.
(may be they forget to update wiki).
So problem starts when I want VASP to write required files (*.mmn & *.amn)
with spin orbit coupling included. Calculation run without any error but it
did not write projection matrix (*.amn) so I get following error,
" Starting a new Wannier90 calculation ...
 Time to get kmesh              0.047 (sec)
 Reading overlaps from wannier90.mmn    : File generated by VASP: mos2
 Exiting.......
 Error: Problem opening input file wannier90.amn "

May be this is more appropriate question for VASP forum (I will write there
as well) but may be I am making some obvious mistake to instruct VASP about
initial projections (because it worked without spin).
here is part of input,
"
num_wann =   34  ! set to NBANDS by VASP
 num_bands = 240
use_bloch_phases = F
spinors = .true.
begin projections:  #(I also tried explicitly mention u and d spin, I get
*.eig file but not *.amn)
Mo: l=0; l= 1; l=2
!Mo: l=0; l= 1; l=2(d)
!S:  l=0; l= 1(u)
S:  l=0; l= 1
end projections
dis_num_iter = 1000
num_iter = 0
dis_froz_max = 2.5
!dis_froz_min = -10
dis_win_max = 5
!dis_win_min = -10
begin unit_cell_cart
     3.1856954     0.0000000     0.0000000
    -1.5928477     2.7588932     0.0000000
     0.0000000     0.0000000    23.1753101
end unit_cell_cart
begin atoms_cart
Mo       1.5928500     0.9196308     3.0822665
S        0.0000023     1.8392618     4.6456692
S        0.0000024     1.8392618     1.5188615
end atoms_cart
mp_grid =    12    12     1
"
can anyone please comment, its input file or some other issue causing this
trouble?

*P2:* Since I am unable to solve this problem so far, 2nd option was to try
older version of wannier90 v1.2. so I am compiling wannier90 v1.2 on out
local cluster,
here I found there is no make.sys.intel file in config/ as mentioned in
README.install file
         cp ./config/make.sys.intel ./make.sys
         make
so I chose make.sys.ifort (may be they are same or not)
where I faced intel mkl issue which is kind of solve (answered in the
wannier90 mailing list already) but now facing another error to compile
wannier90,

*makefile: *
#=================================================
# For Linux with intel version 8/9
#=================================================
F90 = ifort
FCOPTS = -O2
LDOPTS = -O2 -Vaxlib

#========================================================
# Intel mkl libraries. Set LIBPATH if not in default path
#========================================================
 LIBS = ${MKLROOT}/lib/mic/libmkl_sequential.a -Wl,--start-group
${MKLROOT}/lib/mic/libmkl_intel_ilp64.a  ${MKLROOT}/lib/mic/libmkl_core.a
-Wl,--end-group -lpthread -lm -ldl

#LIBDIR = /opt/intel/mkl721/lib/32
#LIBS   =  -L$(LIBDIR) -lmkl_lapack  -lmkl_ia32 -lguide -lpthread
#=======================
# ATLAS Blas and LAPACK
#=======================
#LIBDIR = /usr/local/lib
#LIBS = -L$(LIBDIR)  -llapack -lf77blas -lcblas -latlas


*error: *ifort wannier_prog.F90 -O2 -Vaxlib  constants.o io.o utility.o
parameters.o hamiltonian.o overlap.o kmesh.o disentangle.o wannierise.o
plot.o transport.o
/usr/local/Compiler/intel/ComposerXE2013Update5/composer_xe_2013.5.192/mkl/lib/mic/libmkl_sequential.a
-Wl,--start-group
/usr/local/Compiler/intel/ComposerXE2013Update5/composer_xe_2013.5.192/mkl/lib/mic/libmkl_intel_ilp64.a
/usr/local/Compiler/intel/ComposerXE2013Update5/composer_xe_2013.5.192/mkl/lib/mic/libmkl_core.a
-Wl,--end-group -lpthread -lm -ldl -o ../wannier90.x
ifort: command line remark #10010: option '-Vaxlib' is deprecated and will
be removed in a future release. See '-help deprecated'
ld:
/usr/local/Compiler/intel/ComposerXE2013Update5/composer_xe_2013.5.192/mkl/lib/mic/libmkl_intel_ilp64.a(_zhpevx.o):
Relocations in generic ELF (EM: 181)
ld:
/usr/local/Compiler/intel/ComposerXE2013Update5/composer_xe_2013.5.192/mkl/lib/mic/libmkl_intel_ilp64.a(_zhpevx.o):
Relocations in generic ELF (EM: 181)
/usr/local/Compiler/intel/ComposerXE2013Update5/composer_xe_2013.5.192/mkl/lib/mic/libmkl_intel_ilp64.a:
could not read symbols: File in wrong format
make[1]: *** [prog] Error 1
make[1]: Leaving directory `/soft/vasp/wannier90-1.2/src'
make: *** [wannier] Error 2

any help in this issue will be highly appreciated, I am running out of
options. Thanks in advance.

regards:
sufyan
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