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标题: VASP 电子步报错 [打印本页]

作者
Author: timandywang 时间: 2018-3-19 17:46
标题: VASP 电子步报错
本人刚开始学VASP，是个小白。
我做的体系是一个slab，2*2*4的超胞，20A的真空层，为了模拟表面缺陷，删除了最高层表面的一个原子，总原子数87: Pb16, Cs20, Br51POTCAR : Cs_sv, Pb_d, Br

INCAR:
SYSTEM = CsPbBr3defect
ISTART = 0 ; ICHARG=2;
ALGO = N;
#ISYM =0;
#test to be CPU<=24-NCORE=1, CPU=48-NCORE=2, CPU=96-NCORE=4;
#NCORE= 4
#NPAR = sqrt(number of cores)
#LPLANE = F;
#LORBIT = 11;
ISPIN = 2;
MAGMOM = 87*0;
#NELM = 400;
#NELM = -12;
#LMAXMIX = 4;
#LSCALAPACK = F;
# Specify total number of electrons for anion
ENCUT = 400;
PREC = Normal;
EDIFFG = -0.02;
EDIFF = 0.0001;
ISMEAR = 0;
SIGMA = 0.05;
GGA = PE;
LREAL = Auto;
LWAVE = F;
ISIF = 2;
IBRION = 2;
NSW = 500;

KPOINTS:
Gamma
4  4  1
0  0  0

报错如下：
Error EDDDAV: Call to ZHEGV failed. Returncode =  11 1  12

在网上搜了一下，尝试了很多方法，例如其中注释的一些tag：#NELM = -12; #LMAXMIX = 4; #LSCALAPACK = F;
都没能解决问题，想请大神指导一下我该怎么办，困扰了好久了。
这个有缺陷，肯定要考虑自选极化ISPIN=2。我先是ISPIN=1优化出了结构，然后再用ISPIN=2再优化结构，结果发现前几步就出现这个报错。我还尝试了直接从初始结构用ISPIN=2优化，结果还是一样的错误，现在很迷茫，在这里卡了一个星期了，很无助，希望可以得到大神的一些指导。不胜感激！
谢谢您花时间看帖子。

作者
Author: mizuchi 时间: 2018-3-20 03:29
Which compilers and lapack library are you using?

作者
Author: timandywang 时间: 2018-3-20 13:56

mizuchi 发表于 2018-3-20 03:29
Which compilers and lapack library are you using?

#Here is the makefile I use
#intel compiler, mpiifort. CPP is fpp
# Precompiler options
CPP_OPTIONS= -DHOST=\"LinuxIFC\"\
         -DMPI -DMPI_BLOCK=8000 \
         -Duse_collective \
         -DscaLAPACK \
         -DCACHE_SIZE=4000 \
         -Davoidalloc \
         -Duse_bse_te \
         -Dtbdyn \
         -Duse_shmem

CPP       = fpp -f_com=no -free -w0  $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)

FC       = mpiifort
FCL       = mpiifort -mkl=sequential -lstdc++

FREE    = -free -names lowercase

FFLAGS    = -assume byterecl -w
OFLAG    = -O2
OFLAG_IN = $(OFLAG)
DEBUG    = -O0

MKL_PATH = $(MKLROOT)/lib/intel64
BLAS    =
LAPACK    = $(MKL_PATH)/libmkl_intel_lp64.a
BLACS    = $(MKL_PATH)/libmkl_blacs_intelmpi_lp64.a
SCALAPACK  = $(MKL_PATH)/libmkl_scalapack_lp64.a $(BLACS)

OBJECTS = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o /home/users/nus/e0046922/soft/fftw3xf/libfftw3xf_intel.a

INCS    =-I$(MKLROOT)/include/fftw

LLIBS    = $(SCALAPACK) $(LAPACK) $(BLAS)

OBJECTS_O1 += fftw3d.o fftmpi.o fftmpiw.o
OBJECTS_O2 += fft3dlib.o

# For what used to be vasp.5.lib
CPP_LIB = $(CPP)
FC_LIB    = $(FC)
CC_LIB    = icc
CFLAGS_LIB = -O
FFLAGS_LIB = -O1
FREE_LIB = $(FREE)

OBJECTS_LIB= linpack_double.o getshmem.o

# For the parser library
CXX_PARS = icpc

LIBS    += parser
LLIBS    += -Lparser -lparser -lstdc++

# Normally no need to change this
SRCDIR    = ../../src
BINDIR    = ../../bin

#================================================
# GPU Stuff

CPP_GPU = -DCUDA_GPU -DRPROMU_CPROJ_OVERLAP -DUSE_PINNED_MEMORY -DCUFFT_MIN=28 -UscaLAPACK

OBJECTS_GPU = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d_gpu.o fftmpiw_gpu.o

CC       = icc
CXX       = icpc
CFLAGS    = -fPIC -DADD_ -Wall -openmp -DMAGMA_WITH_MKL -DMAGMA_SETAFFINITY -DGPUSHMEM=300 -DHAVE_CUBLAS

CUDA_ROOT  ?= /usr/local/cuda/
NVCC    := $(CUDA_ROOT)/bin/nvcc -ccbin=icc
CUDA_LIB := -L$(CUDA_ROOT)/lib64 -lnvToolsExt -lcudart -lcuda -lcufft -lcublas

GENCODE_ARCH := -gencode=arch=compute_30,code=\"sm_30,compute_30\" \
               -gencode=arch=compute_35,code=\"sm_35,compute_35\" \
               -gencode=arch=compute_60,code=\"sm_60,compute_60\"

MPI_INC = $(I_MPI_ROOT)/include64/

作者
Author: hakuna 时间: 2018-3-20 20:03
本帖最后由 hakuna 于 2018-3-21 08:49 编辑

尝试换一下k点取样方法和格点密度试试

作者
Author: mizuchi 时间: 2018-3-21 00:26
本帖最后由 mizuchi 于 2018-3-21 00:32 编辑

Compile VASP using gcc-fortran + mpich + mkl. I found that such configuration produces less errors and helps to achieve better computational speed.
Also attach all your input files, and I'll try to reproduce the error.

作者
Author: timandywang 时间: 2018-3-21 10:55

hakuna 发表于 2018-3-20 20:03
尝试换一下k点取样方法和格点密度试试

可能真的是编译没做好，昨天换了另一个超算平台，就没有报错。好神奇。

作者
Author: timandywang 时间: 2018-3-21 11:03

mizuchi 发表于 2018-3-20 03:29
Which compilers and lapack library are you using?

Thanks a lot! Here is the input I use. Please let me know if anything else I need to provide.It might be a complilation porblem. I will try a different machine to test. If this is the problem, I thin I will have to recompile VASP.

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