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About" WARNING: Sub-Space-Matrix is not hermitian in DAV" 已有3人参与
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When doing first-principles calculations using VASP, a WARNING may appear as: WARNING: Sub-Space-Matrix is not hermitian in DAV 30 -1.592123850061094E-003 WARNING: Sub-Space-Matrix is not hermitian in DAV 31 -5.102685704586643E-003 WARNING: Sub-Space-Matrix is not hermitian in DAV 32 1.428807963569373E-003 WARNING: Sub-Space-Matrix is not hermitian in DAV 17 4.581294054245336E-003 In some cases, if you check your POSCAR file, you may findthat, in your POSCAR, the crystal basis appears as below: 5.5934434381626152 0.0000033995877455 -0.0000027427812035 0.0000033959563804 5.5891744011633593 -0.0000009349116204 -0.0000033829316228 -0.0000011549104031 6.8930525470221893 A possible solution to this warning is: you open your POSCAR using VESTA code, then export the files in the format of vasp. Then you will find that your crystal basis now changes to: 5.5934433937 0.0000000000 0.0000000000 0.0000066982 5.5891742706 0.0000000000 -0.0000064251 -0.0000027536 6.8930525780 using this new POSCAR, you do the VASP calculation again, the WARNING may vanish. Good luck, and thanks a lot! |
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