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clgever

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[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

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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不是因为看到希望才去努力，而是因为努力了才看到希望、

1楼 2020-02-28 21:45:12

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

clgever

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2楼: Originally posted by 了了工作室 at 2020-02-29 00:09:19
看看outcar报的什么错

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.