deepmodeling
NSPIN=4 with PW and GPU/DCU would cause error results.
Describe the bug
DONE(1.11466 SEC) : INIT BASIS
SELF-CONSISTENT :
START CHARGE : atomic DONE(1.21536 SEC) : INIT SCF
<< Start SCF iteration. ITER TMAGX TMAGY TMAGZ AMAG ETOT/eV EDIFF/eV DRHO TIME/s CG1 -2.77e-02 8.49e-02 -4.48e+00 5.55e+00 -6.89977416e+03 0.00000000e+00 4.0658e+00 26.29 CG2 4.71e-02 -9.97e-02 -5.24e-01 3.80e+00 -8.75951163e+03 -1.85973747e+03 4.5119e+00 21.21 CG3 -5.03e-02 -4.18e-03 -2.05e+00 4.08e+00 -7.73429826e+03 1.02521337e+03 6.4725e-01 25.95 CG4 -5.77e-02 -1.21e-02 -1.35e+00 3.50e+00 -8.47219498e+03 -7.37896714e+02 4.3074e-01 36.70 CG5 -5.47e-02 9.68e-03 -1.87e+00 3.71e+00 -8.36133012e+03 1.10864860e+02 2.2649e-01 40.50 CG6 4.60e-02 3.96e-03 -1.50e+00 3.39e+00 -8.52387366e+03 -1.62543547e+02 4.5249e-02 45.14 CG7 -8.80e-02 -1.56e-03 -1.19e+00 3.06e+00 -8.63414385e+03 -1.10270183e+02 6.5321e-02 82.24 CG8 5.29e-02 1.73e-02 -1.02e+00 3.03e+00 -8.66115201e+03 -2.70081674e+01 7.4526e-02 73.40 CG9 9.64e-03 1.33e-01 -8.67e-01 3.06e+00 -8.74687447e+03 -8.57224586e+01 5.6327e-02 75.46 CG10 7.36e-03 2.72e-02 -6.71e-01 2.83e+00 -8.78431774e+03 -3.74432687e+01 9.1401e-02 98.07 CG11 4.28e-03 9.24e-03 -2.35e-01 2.75e+00 -9.04620149e+03 -2.61883753e+02 1.3436e-01 78.92 CG12 9.93e-02 4.39e-02 -5.54e-01 2.76e+00 -8.76644801e+03 2.79753487e+02 3.3150e-01 100.43 CG13 1.72e-01 5.38e-02 -8.29e-01 3.09e+00 -8.57509806e+03 1.91349949e+02 2.0300e-01 80.94 CG14 1.37e-01 2.02e-02 -6.54e-01 2.95e+00 -8.85540468e+03 -2.80306618e+02 1.8584e-01 85.64 CG15 4.67e-04 1.07e-01 -7.59e-01 2.87e+00 -8.63961486e+03 2.15789811e+02 1.1871e-01 90.62 CG16 8.64e-02 7.39e-03 -7.85e-01 2.85e+00 -8.77326766e+03 -1.33652798e+02 4.8345e-02 93.10 CG17 1.78e-02 7.64e-02 -4.73e-01 2.88e+00 -8.83817600e+03 -6.49083355e+01 7.1321e-02 84.00 CG18 -1.25e-01 2.74e-02 -3.68e-01 2.61e+00 -8.82580408e+03 1.23719200e+01 4.4081e-02 106.75 CG19 -3.74e-02 1.24e-02 -3.20e-01 2.59e+00 -8.93406557e+03 -1.08261490e+02 5.0510e-02 98.28
Expected behavior
DONE(0.178482 SEC) : INIT BASIS
SELF-CONSISTENT :
START CHARGE : atomic DONE(0.236107 SEC) : INIT SCF
<< Start SCF iteration. ITER TMAGX TMAGY TMAGZ AMAG ETOT/eV EDIFF/eV DRHO TIME/s DA1 1.13e-07 1.54e-07 5.72e+00 5.81e+00 -6.81893755e+03 0.00000000e+00 2.9696e-01 82.72 DA2 1.16e-06 3.05e-06 4.28e+00 4.70e+00 -6.82011475e+03 -1.17719601e+00 4.0771e-02 29.15 DA3 2.53e-06 4.08e-06 4.44e+00 4.69e+00 -6.82015811e+03 -4.33604948e-02 1.2687e-03 32.15 DA4 1.63e-06 4.96e-06 4.43e+00 4.65e+00 -6.82016046e+03 -2.35146108e-03 2.3784e-04 42.11 DA5 1.42e-06 5.14e-06 4.41e+00 4.64e+00 -6.82016097e+03 -5.10426355e-04 6.0285e-05 32.17 DA6 1.42e-06 5.42e-06 4.41e+00 4.64e+00 -6.82016106e+03 -8.75573154e-05 2.5365e-06 34.57 DA7 2.99e-06 5.34e-06 4.42e+00 4.64e+00 -6.82016107e+03 -1.47964794e-05 6.4329e-06 46.32 DA8 2.90e-06 5.32e-06 4.42e+00 4.64e+00 -6.82016108e+03 -6.97374594e-06 3.0004e-07 29.03 DA9 2.72e-06 5.25e-06 4.42e+00 4.64e+00 -6.82016108e+03 -6.71696122e-07 3.4630e-08 31.68 DA10 3.24e-06 5.18e-06 4.42e+00 4.64e+00 -6.82016108e+03 -1.39568298e-07 6.2833e-09 40.19 DA11 2.77e-06 5.18e-06 4.42e+00 4.64e+00 -6.82016108e+03 -5.89813764e-08 2.5618e-10 39.75
Leave SCF iteration.
TOTAL-STRESS (KBAR)
53.2771752325 0.0000630483 0.0000711863
0.0000630483 53.2773402556 0.0000146808
0.0000711863 0.0000146808 53.2416931058
To Reproduce
Environment
No response
Additional Context
No response
Task list for Issue attackers (only for developers)
- [ ] Verify the issue is not a duplicate.
- [ ] Describe the bug.
- [ ] Steps to reproduce.
- [ ] Expected behavior.
- [ ] Error message.
- [ ] Environment details.
- [ ] Additional context.
- [ ] Assign a priority level (low, medium, high, urgent).
- [ ] Assign the issue to a team member.
- [ ] Label the issue with relevant tags.
- [ ] Identify possible related issues.
- [ ] Create a unit test or automated test to reproduce the bug (if applicable).
- [ ] Fix the bug.
- [ ] Test the fix.
- [ ] Update documentation (if necessary).
- [ ] Close the issue and inform the reporter (if applicable).
