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[求助]
Castep在计算极化率红外拉曼谱时出错。
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本人新手上路。 计算的是矿物H相，分子式很简单，H2O4MgSi. 在进行结构优化的时候，选择的是最高精度，function:GGA PW91; 赝势正则。其他选项默认。 然后拿优化后的结构进行Task: Properties, 且只计算“极化率，红外拉曼光谱”这一性质，GGA PW91，fine级别精度，其他默认设置。 计算几十分钟后，报错，只下载的了Efield.param; Efield.castep文件。 Status.txt 显示进行到Performing Raman intensity calculation: mode 7 out of 30。 一下是castep文件内容，出错项（Error writing wavefunction coefficients to file in wave_page）： +-----------------------------------------------------------------------------+ Using band-structure calculation to reconstruct wavefunctions from groundstate density. ===================================================================== + + + B A N D S T R U C T U R E C A L C U L A T I O N + + + + Calculation re-parallelised over 40 processes. + + Data distributed by G-vector(8-way), k-point(5-way) + + + +============================================================================+ + Raman Intensity Progress Report + +----------------------------------------------------------------------------+ + RAMAN: Not a continuation; generating Raman intensities from beginning + +----------------------------------------------------------------------------+ + Mode 1: not Raman active; calculation not required + + Mode 2: not Raman active; calculation not required + + Mode 3: not Raman active; calculation not required + + Mode 4: not Raman active; calculation not required + + Mode 5: not Raman active; calculation not required + + Mode 6: not Raman active; calculation not required + + Mode 7: performing Raman intensity calculation + Error writing wavefunction coefficients to file in wave_page Current trace stack: wave_page wave_initialise_wv secondd_get_u1_k secondd_polarisability raman_calculate phonon_calculate castep Error writing wavefunction coefficients to file in wave_page Current trace stack: wave_page wave_initialise_wv secondd_get_u1_k secondd_polarisability raman_calculate phonon_calculate castep Error writing wavefunction coefficients to file in wave_page Current trace stack: wave_page wave_initialise_wv secondd_get_u1_k secondd_polarisability raman_calculate phonon_calculate castep Error writing wavefunction coefficients to file in wave_page Current trace stack: wave_page wave_initialise_wv secondd_get_u1_k secondd_polarisability raman_calculate phonon_calculate castep Error writing wavefunction coefficients to file in wave_page Current trace stack: wave_page wave_initialise_wv secondd_get_u1_k secondd_polarisability raman_calculate phonon_calculate castep Error writing wavefunction coefficients to file in wave_page Current trace stack: wave_page wave_initialise_wv secondd_get_u1_k secondd_polarisability raman_calculate phonon_calculate castep Error writing wavefunction coefficients to file in wave_page Current trace stack: wave_page wave_initialise_wv secondd_get_u1_k secondd_polarisability raman_calculate phonon_calculate castep Error writing wavefunction coefficients to file in wave_page Current trace stack: wave_page wave_initialise_wv secondd_get_u1_k secondd_polarisability raman_calculate phonon_calculate castep Error writing wavefunction coefficients to file in wave_page Current trace stack: wave_page wave_initialise_wv secondd_get_u1_k secondd_polarisability raman_calculate phonon_calculate castep Error writing wavefunction coefficients to file in wave_page Current trace stack: wave_page wave_initialise_wv secondd_get_u1_k secondd_polarisability raman_calculate phonon_calculate castep Error writing wavefunction coefficients to file in wave_page Current trace stack: wave_page wave_initialise_wv secondd_get_u1_k secondd_polarisability raman_calculate phonon_calculate castep Error writing wavefunction coefficients to file in wave_page Current trace stack: wave_page wave_initialise_wv secondd_get_u1_k secondd_polarisability raman_calculate phonon_calculate castep Error writing wavefunction coefficients to file in wave_page Current trace stack: wave_page wave_initialise_wv secondd_get_u1_k secondd_polarisability raman_calculate phonon_calculate castep Error writing wavefunction coefficients to file in wave_page Current trace stack: wave_page wave_initialise_wv secondd_get_u1_k secondd_polarisability raman_calculate phonon_calculate castep Error writing wavefunction coefficients to file in wave_page Current trace stack: wave_page wave_initialise_wv secondd_get_u1_k secondd_polarisability raman_calculate phonon_calculate castep Error writing wavefunction coefficients to file in wave_page Current trace stack: wave_page wave_initialise_wv secondd_get_u1_k secondd_polarisability raman_calculate phonon_calculate castep Error writing wavefunction coefficients to file in wave_page Current trace stack: wave_page wave_initialise_wv secondd_get_u1_k secondd_polarisability raman_calculate phonon_calculate castep Error writing wavefunction coefficients to file in wave_page Current trace stack: wave_page wave_initialise_wv secondd_get_u1_k secondd_polarisability raman_calculate phonon_calculate castep Error writing wavefunction coefficients to file in wave_page Current trace stack: wave_page wave_initialise_wv secondd_get_u1_k secondd_polarisability raman_calculate phonon_calculate castep Error writing wavefunction coefficients to file in wave_page Current trace stack: wave_page wave_initialise_wv secondd_get_u1_k secondd_polarisability raman_calculate phonon_calculate castep Error writing wavefunction coefficients to file in wave_page Current trace stack: wave_page wave_initialise_wv secondd_get_u1_k secondd_polarisability raman_calculate phonon_calculate castep Error writing wavefunction coefficients to file in wave_page Current trace stack: wave_page wave_initialise_wv secondd_get_u1_k secondd_polarisability raman_calculate phonon_calculate castep Error writing wavefunction coefficients to file in wave_page Current trace stack: wave_page wave_initialise_wv secondd_get_u1_k secondd_polarisability raman_calculate phonon_calculate castep Error writing wavefunction coefficients to file in wave_page Current trace stack: wave_page wave_initialise_wv secondd_get_u1_k secondd_polarisability raman_calculate phonon_calculate castep Error writing wavefunction coefficients to file in wave_page Current trace stack: wave_page wave_initialise_wv secondd_get_u1_k secondd_polarisability raman_calculate phonon_calculate castep Error writing wavefunction coefficients to file in wave_page Current trace stack: wave_page wave_initialise_wv secondd_get_u1_k secondd_polarisability raman_calculate phonon_calculate castep Error writing wavefunction coefficients to file in wave_page Current trace stack: wave_page wave_initialise_wv secondd_get_u1_k secondd_polarisability raman_calculate phonon_calculate castep Error writing wavefunction coefficients to file in wave_page Current trace stack: wave_page wave_initialise_wv secondd_get_u1_k secondd_polarisability raman_calculate phonon_calculate castep Error writing wavefunction coefficients to file in wave_page Current trace stack: wave_page wave_initialise_wv secondd_get_u1_k secondd_polarisability raman_calculate phonon_calculate castep Error writing wavefunction coefficients to file in wave_page Current trace stack: wave_page wave_initialise_wv secondd_get_u1_k secondd_polarisability raman_calculate phonon_calculate castep Error writing wavefunction coefficients to file in wave_page Current trace stack: wave_page wave_initialise_wv secondd_get_u1_k secondd_polarisability raman_calculate phonon_calculate castep Error writing wavefunction coefficients to file in wave_page Current trace stack: wave_page wave_initialise_wv secondd_get_u1_k secondd_polarisability raman_calculate phonon_calculate castep Error writing wavefunction coefficients to file in wave_page Current trace stack: wave_page wave_initialise_wv secondd_get_u1_k secondd_polarisability raman_calculate phonon_calculate castep Error writing wavefunction coefficients to file in wave_page Current trace stack: wave_page wave_initialise_wv secondd_get_u1_k secondd_polarisability raman_calculate phonon_calculate castep Error writing wavefunction coefficients to file in wave_page Current trace stack: wave_page wave_initialise_wv secondd_get_u1_k secondd_polarisability raman_calculate phonon_calculate castep Error writing wavefunction coefficients to file in wave_page Current trace stack: wave_page wave_initialise_wv secondd_get_u1_k secondd_polarisability raman_calculate phonon_calculate castep Error writing wavefunction coefficients to file in wave_page Current trace stack: wave_page wave_initialise_wv secondd_get_u1_k secondd_polarisability raman_calculate phonon_calculate castep Error writing wavefunction coefficients to file in wave_page Current trace stack: wave_page wave_initialise_wv secondd_get_u1_k secondd_polarisability raman_calculate phonon_calculate castep Error writing wavefunction coefficients to file in wave_page Current trace stack: wave_page wave_initialise_wv secondd_get_u1_k secondd_polarisability raman_calculate phonon_calculate castep Last known process information: =============================== Name: castepexe.exe State: R (running) Tgid: 29149 Pid: 29149 PPid: 29144 TracerPid: 0 Uid: 51017 51017 51017 51017 Gid: 51018 51018 51018 51018 Utrace: 0 FDSize: 64 Groups: 51018 51019 VmPeak: 403600 kB VmSize: 377056 kB VmLck: 28524 kB VmHWM: 162112 kB VmRSS: 139412 kB VmData: 179908 kB VmStk: 220 kB VmExe: 69408 kB VmLib: 9620 kB VmPTE: 464 kB VmSwap: 0 kB Threads: 3 SigQ: 0/127451 SigPnd: 0000000000000000 ShdPnd: 0000000000000000 SigBlk: 0000000000000000 SigIgn: 0000000000000001 SigCgt: 00000001800046ae CapInh: 0000000000000000 CapPrm: 0000000000000000 CapEff: 0000000000000000 CapBnd: ffffffffffffffff Cpus_allowed: 01 Cpus_allowed_list: 0 Mems_allowed: 00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000001 Mems_allowed_list: 0 voluntary_ctxt_switches: 9792 nonvoluntary_ctxt_switches: 328621 |
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