求助，SOC做自洽计算的出错问题

chenhong · 发表于 Post on 2019-10-24 22:53:33

请问一下，我在用VASP做计算中，用到SOC做静态自洽计算出现了错误提示，这是是什么原因呢?谢谢！

{ 0, 0}:  On entry to
PZSTEIN parameter number 4 had an illegal value
{ 0, 2}:  On entry to
{ 1, 0}:  On entry to
PZSTEIN parameter number 4 had an illegal value
{ 5, 0}:  On entry to
PZSTEIN parameter number 4 had an illegal value
{ 2, 1}:  On entry to
PZSTEIN parameter number 4 had an illegal value
{ 0, 3}:  On entry to
{ 2, 0}:  On entry to
{ 0, 1}:  On entry to
PZSTEIN parameter number 4 had an illegal value
PZSTEIN parameter number 4 had an illegal value
{ 3, 0}:  On entry to
{ 1, 1}:  On entry to
PZSTEIN parameter number 4 had an illegal value
{ 1, 3}:  On entry to
PZSTEIN parameter number 4 had an illegal value
{ 4, 0}:  On entry to
{ 3, 1}:  On entry to
PZSTEIN parameter number 4 had an illegal value
{ 3, 3}:  On entry to
PZSTEIN parameter number 4 had an illegal value
PZSTEIN parameter number 4 had an illegal value
{ 4, 1}:  On entry to
PZSTEIN parameter number 4 had an illegal value
{ 5, 3}:  On entry to
PZSTEIN parameter number 4 had an illegal value
PZSTEIN parameter number 4 had an illegal value
{ 5, 1}:  On entry to
PZSTEIN parameter number 4 had an illegal value
{ 2, 3}:  On entry to
PZSTEIN parameter number 4 had an illegal value
PZSTEIN parameter number 4 had an illegal value
{ 0, 1}:  On entry to
{ 4, 3}:  On entry to
PZSTEIN parameter number 4 had an illegal value
{ 0, 0}:  On entry to
{ 1, 1}:  On entry to
PZUNMTR parameter number 5 had an illegal value
{ 0, 3}:  On entry to
{ 1, 0}:  On entry to
PZUNMTR parameter number 5 had an illegal value
{ 2, 1}:  On entry to
PZUNMTR parameter number 5 had an illegal value
{ 1, 3}:  On entry to
PZUNMTR parameter number 5 had an illegal value
{ 2, 0}:  On entry to
PZUNMTR parameter number 5 had an illegal value
{ 3, 1}:  On entry to
PZUNMTR parameter number 5 had an illegal value
{ 2, 3}:  On entry to
PZUNMTR parameter number 5 had an illegal value
{ 3, 0}:  On entry to
PZUNMTR parameter number 5 had an illegal value
{ 4, 1}:  On entry to
PZUNMTR parameter number 5 had an illegal value
{ 3, 3}:  On entry to
PZUNMTR parameter number 5 had an illegal value
{ 4, 0}:  On entry to
PZUNMTR parameter number 5 had an illegal value
{ 5, 1}:  On entry to
PZUNMTR parameter number 5 had an illegal value
{ 4, 3}:  On entry to
PZUNMTR parameter number 5 had an illegal value
{ 5, 0}:  On entry to
PZUNMTR parameter number 5 had an illegal value
PZUNMTR parameter number 5 had an illegal value
{ 5, 3}:  On entry to
PZUNMTR parameter number 5 had an illegal value
PZUNMTR parameter number 5 had an illegal value
GSD%LWWORK       6704    100128       4896       816
ERROR in subspace rotation PSSYEVX: not enough eigenvalues found    10166
      816
PZUNMTR parameter number 5 had an illegal value
GSD%LWWORK       6704    100128       4896       816
GSD%LWWORK       6704    100128       4896       816
ERROR in subspace rotation PSSYEVX: not enough eigenvalues found    10166
      816
GSD%LWWORK       6704    100128       4896       816
ERROR in subspace rotation PSSYEVX: not enough eigenvalues found    10166
      816
ERROR in subspace rotation PSSYEVX: not enough eigenvalues found    10166
      816
GSD%LWWORK       6704    100128       4896       816
ERROR in subspace rotation PSSYEVX: not enough eigenvalues found    10166
      816
GSD%LWWORK       6704    100128       4896       816
ERROR in subspace rotation PSSYEVX: not enough eigenvalues found    10166
      816
GSD%LWWORK       6704    100128       4896       816
GSD%LWWORK       6704    100128       4896       816
ERROR in subspace rotation PSSYEVX: not enough eigenvalues found    10166
      816
GSD%LWWORK       6704    100128       4896       816
ERROR in subspace rotation PSSYEVX: not enough eigenvalues found    10166
      816
GSD%LWWORK       6704    100128       4896       816
ERROR in subspace rotation PSSYEVX: not enough eigenvalues found    10166
      816
GSD%LWWORK       6704    100128       4896       816
ERROR in subspace rotation PSSYEVX: not enough eigenvalues found    10166
      816
GSD%LWWORK       6704    100128       4896       816
ERROR in subspace rotation PSSYEVX: not enough eigenvalues found    10166
      816
ERROR in subspace rotation PSSYEVX: not enough eigenvalues found    10166
      816
GSD%LWWORK       6704    100128       4896       816
ERROR in subspace rotation PSSYEVX: not enough eigenvalues found    10166
      816
PZSTEIN parameter number 4 had an illegal value
{ 1, 2}:  On entry to
PZSTEIN parameter number 4 had an illegal value
{ 2, 2}:  On entry to
PZSTEIN parameter number 4 had an illegal value
{ 3, 2}:  On entry to
PZSTEIN parameter number 4 had an illegal value
{ 4, 2}:  On entry to
PZSTEIN parameter number 4 had an illegal value
{ 5, 2}:  On entry to
PZSTEIN parameter number 4 had an illegal value
{ 0, 2}:  On entry to
{ 1, 2}:  On entry to
PZUNMTR parameter number 5 had an illegal value
{ 2, 2}:  On entry to
PZUNMTR parameter number 5 had an illegal value
{ 3, 2}:  On entry to
PZUNMTR parameter number 5 had an illegal value
{ 4, 2}:  On entry to
PZUNMTR parameter number 5 had an illegal value
{ 5, 2}:  On entry to
PZUNMTR parameter number 5 had an illegal value
PZUNMTR parameter number 5 had an illegal value
GSD%LWWORK       6704    100128       4896       816
ERROR in subspace rotation PSSYEVX: not enough eigenvalues found    10166
      816
GSD%LWWORK       6704    100128       4896       816
ERROR in subspace rotation PSSYEVX: not enough eigenvalues found    10166
      816

灰飞的旋律 · 发表于 Post on 2019-12-12 11:28:59

楼主解决了吗？求助，我也遇到了

chenhong · 发表于 Post on 2019-12-16 17:12:17

灰飞的旋律发表于 2019-12-12 11:28
楼主解决了吗？求助，我也遇到了

你解决了吗？我是用超算资源计算的，可能是编译器的问题。我尝试过，但是没有解决

屁桃 · 发表于 Post on 2020-7-9 09:45:13

我也是这个问题，请问有解决的吗

chenhong · 发表于 Post on 2020-7-15 13:29:20

屁桃发表于 2020-7-9 09:45
我也是这个问题，请问有解决的吗

说是编译器的问题

akun · 发表于 Post on 2024-9-3 09:50:22

请问解决了吗？

亦安亦风 · 发表于 Post on 2024-10-29 15:00:51

akun 发表于 2024-9-3 09:50
请问解决了吗？

请问你也出现了这个问题吗？怎么解决呢

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[VASP] 求助，SOC做自洽计算的出错问题