diff --git a/examples/hefei-namd/README b/examples/hefei-namd/README index bce9977be6..14831e555e 100644 --- a/examples/hefei-namd/README +++ b/examples/hefei-namd/README @@ -1,3 +1,3 @@ Example case for Hefei-NAMD. If cal_syns = 1 , the maximum displacement of all atoms in one step dmax(bohr) need to be set for calculating asynchronous overlap matrix. - Find overlap matrix file in OUT.autotest/data-0-S and wavefunction file in OUT.autotest/LOWF_GAMMA_S1.dat . + Find overlap matrix file in OUT.autotest/data-0-S and wavefunction file in OUT.autotest/WFC_NAO_GAMMA1.dat . diff --git a/examples/wfc/README b/examples/wfc/README index c7fdcdf7b6..f8a68bb6a6 100644 --- a/examples/wfc/README +++ b/examples/wfc/README @@ -11,8 +11,8 @@ The wave function is output in a file called 'WAVEFUNC1.txt' For LCAO basis: - set 'out_wfc_lcao' to '1' -Several `LOWF_K_#.dat` files will be output in multi-k calculation and -`LOWF_GAMMA_S1.dat` in gamma-only calculation. +Several `WFC_NAO_K#.txt` files will be output in multi-k calculation and +`WFC_NAO_GAMMA1.txt` in gamma-only calculation. For the wave functions in Real Space: diff --git a/source/module_io/write_wfc_nao.cpp b/source/module_io/write_wfc_nao.cpp index d2c75fe2b2..be2eaac7ed 100644 --- a/source/module_io/write_wfc_nao.cpp +++ b/source/module_io/write_wfc_nao.cpp @@ -108,7 +108,8 @@ void wfc_nao_write2file(const std::string &name, const double* ctot, const int n ofs << "\n" << wg(ik,i) << " (Occupations)"; for (int j=0; j