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argo铁杆木虫 (著名写手)
上善若水
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[求助]
关于赝势与自洽计算
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近日试了一下，同样的系统，同样的设置，分别使用了五种赝势，弛豫过程都没有问题(结果还没有进行比较)，但在做自洽计算时，paw的三个正常结束，us的两个都出现了以下类似的错误（以下内容取自log）： LDA part: xc-table for Ceperly-Alder, standard interpolation POSCAR, INCAR and KPOINTS ok, starting setup WARNING: small aliasing (wrap around) errors must be expected FFT: planning ...( 1 ) reading WAVECAR rank 4 in job 1 compute-0-10_55469 caused collective abort of all ranks exit status of rank 4: killed by signal 11 rank 3 in job 1 compute-0-10_55469 caused collective abort of all ranks exit status of rank 3: killed by signal 11 请问可能是什么地方的问题？谢谢【不知道这样描述问题是否合适】 |
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12楼2012-08-10 16:11:53
xyzzz986
木虫 (著名写手)
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2楼2012-08-09 17:29:31
argo
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OUTCAR最后部分如下： maximum and minimum number of plane-waves per node : 23130 23006 maximum number of plane-waves: 23130 maximal index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 19 IXMIN=-18 IYMIN=-18 IZMIN=-19 WARNING: aliasing errors must be expected set NGX to 74 to avoid them WARNING: aliasing errors must be expected set NGY to 74 to avoid them WARNING: aliasing errors must be expected set NGZ to 78 to avoid them aliasing errors are usually negligible using standard VASP settings and one can safely disregard these warnings serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP on root node 507413. kBytes ======================================================================== base : 30000. kBytes nonlr-proj: 24574. kBytes fftplans : 13433. kBytes grid : 59719. kBytes one-center: 2239. kBytes wavefun : 377448. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 39 (NGX =108 NGY =108 NGZ =120) gives a total of 53391 points OSZICAR为空 |
3楼2012-08-09 19:19:55
argo
铁杆木虫 (著名写手)
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INCAR中加了 NGX=74 NGY=74 NGZ=78 之后，OUTCAR输出部分： maximum and minimum number of plane-waves per node : 23130 23006 maximum number of plane-waves: 23130 maximal index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 19 IXMIN=-18 IYMIN=-18 IZMIN=-19 NGX is ok and might be reduce to 74 NGY is ok and might be reduce to 74 NGZ is ok and might be reduce to 78 serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP on root node 454216. kBytes ======================================================================== base : 30000. kBytes nonlr-proj: 73093. kBytes fftplans : 38400. kBytes grid : 122880. kBytes one-center: 1119. kBytes wavefun : 188724. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 39 (NGX =160 NGY =160 NGZ =160) gives a total of 53391 points OSZICAR仍为空 log为 LDA part: xc-table for Ceperly-Alder, standard interpolation POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ...( 1 ) reading WAVECAR rank 4 in job 1 compute-0-10_38037 caused collective abort of all ranks exit status of rank 4: killed by signal 9 |
4楼2012-08-09 19:50:02