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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(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文件中沒有內(nèi)容。所以無法進(jìn)行下一步計(jì)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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了了工作室
新蟲 (正式寫手)
- 應(yīng)助: 1 (幼兒園)
- 金幣: 1165.3
- 散金: 899
- 紅花: 7
- 帖子: 798
- 在線: 69.9小時(shí)
- 蟲號(hào): 3132407
- 注冊(cè): 2014-04-13
- 性別: GG
- 專業(yè): 無機(jī)納米化學(xué)
2樓2020-02-29 00:09:19
3樓2020-02-29 07:06:12
123dingyc
新蟲 (知名作家)
- 應(yīng)助: 0 (幼兒園)
- 金幣: 16124.1
- 紅花: 44
- 帖子: 6584
- 在線: 571小時(shí)
- 蟲號(hào): 2516270
- 注冊(cè): 2013-06-21
- 專業(yè): 凝聚態(tài)物性I:結(jié)構(gòu)、力學(xué)和
4樓2020-02-29 23:50:43
clgever
金蟲 (正式寫手)
- 應(yīng)助: 3 (幼兒園)
- 金幣: 1351.4
- 散金: 288
- 紅花: 2
- 帖子: 762
- 在線: 471.8小時(shí)
- 蟲號(hào): 2638495
- 注冊(cè): 2013-09-05
- 性別: GG
- 專業(yè): 無機(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
clgever
金蟲 (正式寫手)
- 應(yīng)助: 3 (幼兒園)
- 金幣: 1351.4
- 散金: 288
- 紅花: 2
- 帖子: 762
- 在線: 471.8小時(shí)
- 蟲號(hào): 2638495
- 注冊(cè): 2013-09-05
- 性別: GG
- 專業(yè): 無機(jī)化工
|
沒有， OUTCAR出現(xiàn)如下的報(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. |
6樓2020-03-01 12:46:34
7樓2020-03-01 13:00:40
clgever
金蟲 (正式寫手)
- 應(yīng)助: 3 (幼兒園)
- 金幣: 1351.4
- 散金: 288
- 紅花: 2
- 帖子: 762
- 在線: 471.8小時(shí)
- 蟲號(hào): 2638495
- 注冊(cè): 2013-09-05
- 性別: GG
- 專業(yè): 無機(jī)化工
8樓2020-03-01 14:59:06
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