castep计算报错；Error, norm_sq is negative in wave_Snormalise_slice_b

Rick

Error, norm_sq is negative in wave_Snormalise_slice_b
Current trace stack:
wave_Snormalise_slice_b
wave_Sorthonormalise_slice
hamiltonian_diagonalise_ks
electronic_minimisation
check_elec_ground_state
castep


之前也出现过，不知道怎么又好了，看小*虫也很多人遇到，但是不知道问题出在哪儿。

qyyos

上面这个问题，把超软赝势改为norm 就好了。
后面还有很多类似的问题，我贴一下找到的答案：
* ERROR: cell_read - failure to open freeform cell file /filename/
* Error model_continuation: Failed to open file /filename/
CASTEP was unable to open the input files for the run specified on the command line, probably
because there is no file of that name. Check your command lines and input files.
* Error in allocating /variable/ in /function/ (CASTEP versions <= 4.0.1)
* Out of RAM for /variable/ in /function/ (CASTEP versions >= 4.1)
This common error means that CASTEP ran out of memory. See section "Running out of
memory" for more information
* Error reading wavefunction coefficients from file in wave_read_all_ser/parThis or similar messages means that CASTEP was attempting to read a continuation file but the
read failed. This is commonly because the .check file is truncated or corrupt. The wavefunction
coefficients are fairly far down the file, after the parameters and cell data, and if the read got that
far before failing, it is likely that the file was truncated. This can happen if the previous CASTEP
run crashed or was killed while writing the .check file. Check to see if the file size is consistent
with any similar .check files you may have.
* Trapped SIGINT or SIGTERM. Exiting... (CASTEP versions <= 4.0.1)
This message is generated by an otherwise useless signal handler in earlier versions of CASTEP. It
means that CASTEP was killed by an external signal. Diagnosis should proceed as for major case
(3)
* Error check_elec_ground_state : electronic_minimisation of initial cell failed.
* Error calculate_finite_basis : Convergence failed when doing finite basis set
correction.
* Error in /subroutine/ - electronic_minimisation of current_cell failed
Any of these messages means that the SCF convergence loop did not converge in in the maximum
allowed number of iterations. If you read the end of the .castep file it ought to be obvious whether
the run only just failed to converge. In that case specifying a larger value of MAX_SCF_CYCLES
in the .param file ought to work. But sometimes it is apparent that the energy is unlikely ever to
converge, for example it may oscillate, or be decreasing linearly and slowly. This may indicate
that the system is in a poorly-bonded or co-ordinated state, and it's best to ask advice if you don't
know how to preceed.
* Error in parameters_restore: missing END_GENERAL
This can occur on a continuation run where the .check file used for restart is incompatible with the
version of CASTEP you are using. We aim for nearly full compatibility, but there are always
exceptions

sunwh_cool

我也遇到这个问题了，我还用的ultrasoft赝势，我的改动是：把k-points点数增加，FFT grid从standard改为fine，现在看还没有报错，运行12 h了。
不懂原理，求解。

昆明十一

2023年回复：针对这个问题的出现，我专门到国外的Castep论坛找到了相关回答，由开发者Hasnip回复的答案，最有可能触发的原因是原子间距离不合理，成键距离过长或者过短都可能是原因，简而言之就是你的初始结构不合理，应该考虑一下初始结构的合理性！