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clgever金蟲 (正式寫手)
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[求助]
用VASP 優(yōu)化金屬釕的結構后，CONTCAR是0，請教大家 已有1人參與
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| 現(xiàn)在在做vasp計算，首先優(yōu)化Ru的結構，計算完成后生成的CONTCAR文件中沒有內容。所以無法進行下一步計算。不知各位有沒有遇到過這種情況，可能是什么原因引起的呢？望賜教。先謝過各位了! |
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clgever
金蟲 (正式寫手)
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您好，如下是OUTCAR的報錯 Warning from LATTYP: Monoclinic adjustement (A1->A3, A2->A1, A3->A2)! LATTYP: Found a base centered orthorhombic cell. ALAT = 8.1174001693 B/A-ratio = 3.6077323914 C/A-ratio = 2.3965430687 Lattice vectors: A1 = ( 15.1948003769, 0.0000000000, 0.0000000000) A2 = ( -13.0265434348, -7.8224578837, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, -19.4536991119) Subroutine PRICEL returns: Original cell was already a primitive cell. Analysis of symmetry for initial positions (statically): Routine SETGRP: Setting up the symmetry group for a base centered orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): Subroutine DYNSYM returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 1 trial space group operations (whereof 1 operations were pure point group operations) and found also 1 'primitive' translations The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: Subroutine DYNSYM returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 1 trial space group operations (whereof 1 operations were pure point group operations) and found also 1 'primitive' translations The constrained configuration has the point symmetry C_1 . KPOINTS: Automatic Generation Automatic generation of k-mesh. |
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