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clgever金蟲(chóng) (正式寫(xiě)手)
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[求助]
用VASP 優(yōu)化金屬釕的結(jié)構(gòu)后，CONTCAR是0，請(qǐng)教大家 已有1人參與
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| 現(xiàn)在在做vasp計(jì)算，首先優(yōu)化Ru的結(jié)構(gòu)，計(jì)算完成后生成的CONTCAR文件中沒(méi)有內(nèi)容。所以無(wú)法進(jìn)行下一步計(jì)算。不知各位有沒(méi)有遇到過(guò)這種情況，可能是什么原因引起的呢？望賜教。先謝過(guò)各位了! |
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123dingyc
新蟲(chóng) (知名作家)
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- 注冊(cè): 2013-06-21
- 專(zhuān)業(yè): 凝聚態(tài)物性I:結(jié)構(gòu)、力學(xué)和
4樓2020-02-29 23:50:43
了了工作室
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2樓2020-02-29 00:09:19
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clgever
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- 性別: GG
- 專(zhuān)業(yè): 無(wú)機(jī)化工
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您好，如下是OUTCAR的報(bào)錯(cuò) 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樓2020-03-01 12:46:08
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