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1. VASP ±¾Éí¾Í¿É×ö
2. VASP ºÍ WANNIER.F90 ½áºÏ×ö
3. QE+ BerkelyGW
4. QE+ WANNIER.F90
5 QE + YAMBO
6. ABINIT + ...

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3Â¥: Originally posted by liqizuiyang at 2015-12-15 11:30:22
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1. yambo Ŀǰ Äܹ»Ö§³Ö ÎÞ netcdf ¿â  Ê¹ÓÃÂð£¿
    ³¢ÊÔ±àÒëÏ yambo£¬ Ò²±äÒìÁË netcdf hdf5 µÈ¿â¡£ µ«ÊÇÔÚyambo configureʱ ×ÜÕÒ²»µ½ netcdf hdf5£¬  ±àÒëÆ÷Ò²¶¼ÊÇʹÓÃÒ»Öµġ£ ±àÒëµ¹Êdzɹ¦ÁË£¬ Ö´ÐÐyambo Ìáʾ yambo: cannot access CORE database (SAVE/*db1 and/or SAVE/*wf)
ºÜÃ÷ÏÔÊÇÓÉÓÚÔÚconfigureʱÕÒ²»µ½ netcdf¿âÒýÆðµÄ£¬µ«ÊÇÎÒnetcdfȷʵ°²×°µÄûÎÊÌâ
/home/weili/soft/netcdf/netcdf_work/lib
[weili@dft lib]$ ls
libnetcdf.a  libnetcdf.la  libnetcdf.settings  libnetcdf.so  libnetcdf.so.7  libnetcdf.so.7.2.0  pkgconfig

Ŀǰ yambo Ö´ÐÐ ¿ÉÒÔ²»ÓÃnetcdf5 Âð£¿

ÔÚÍøÉϹȸèºÜ³¤Ê±¼äҲûÄܽâ¾ö ÄÜÌùÏÂÄúµÄconfigure ÓõÄÃüÁîÂð£¿

ÒÔÏÂÊÇÎÒconfigureÓõÄÃüÁ
export FC=ifort
export F77=ifort
export PFC=/opt/openmpi-1.6.5/intel/bin/mpif90
export CC=icc
#export CXX=/opt/openmpi-1.6.5/intel/bin/mpicxx
export MPICC=/opt/openmpi-1.6.5/intel/bin/mpicc

export LDFLAGS=-nofor_main
export LDFLAGS=
export CFLAGS=-O3
export FCFLAGS=-O2
export FFLAGS=-O2
# --with-netcdf-link=/home/weili/soft/hdf5/hdf5_work/lib \
#--enable-netcdf-hdf5 \
#-L/home/weili/soft/hdf5/hdf5_work/lib \

./configure \
--with-fftw=/home/share/intel/fftw3/lib/ \
--enable-netcdf-LFS \
--enable-netcdf-hdf5 \
--with-iotk=/home/weili/soft/pwscf/5.1/espresso-5.1.1/iotk --with-p2y=5.1.1  \
--with-netcdf-lib=/home/weili/soft/netcdf/netcdf_work/lib \
--with-netcdf-include=/home/weili/soft/netcdf/netcdf_work/include \
--with-netcdf-link=-L/home/weili/soft/hdf5/hdf5_work/lib \
--prefix=/home/weili/soft/yambo/yambo_work
5Â¥2015-12-15 12:28:32
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xiewuhua

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2Â¥2015-12-15 10:40:24
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liqizuiyang

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¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
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¼ÆËã×ÊÔ´¶àµÃû´¦ÉÕ²ÅÓÃVASP¡£
3Â¥2015-12-15 11:30:22
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damao4361556

Ìú³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
3Â¥: Originally posted by liqizuiyang at 2015-12-15 11:30:22
ÏëʡʣºQE+YAMBO£»
Ïëѧ¶«Î÷£ºQE+BGW£»
¼ÆËã×ÊÔ´¶àµÃû´¦ÉÕ²ÅÓÃVASP¡£

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