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clgever金虫 (正式写手)
|
[求助]
用VASP 优化金属钌的结构后，CONTCAR是0，请教大家已有1人参与
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| 现在在做vasp计算，首先优化Ru的结构，计算完成后生成的CONTCAR文件中没有内容。所以无法进行下一步计算。不知各位有没有遇到过这种情况，可能是什么原因引起的呢？望赐教。先谢过各位了! |
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新虫 (正式写手)
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2楼2020-02-29 00:09:19
3楼2020-02-29 07:06:12
123dingyc
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4楼2020-02-29 23:50:43
clgever
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您好，如下是OUTCAR的报错 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. |
5楼2020-03-01 12:46:08
clgever
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没有， OUTCAR出现如下的报错 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. |
6楼2020-03-01 12:46:34
7楼2020-03-01 13:00:40
clgever
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8楼2020-03-01 14:59:06