交流：MOF计算使用MS的CASTEP的认可度

stc980309 · 发表于 Post on 2023-8-29 11:28:53

在做一个计算需要使用MS来优一个MOF单晶的结构，和导师交流后，导师表示MS的CASTEP在文章的认可度不高，，建议我使用别的软件，但是我觉得MS相对来说上手简单，不愿意放弃使用这个软件，想问问大佬们，MS的CASTEP在计算周期性的MOF之类的模型，真的认可度不高吗？

端培阳 · 发表于 Post on 2023-9-28 17:03:49

KSeGaSn 发表于 2023-9-27 19:11
几千原子那用MS那孱弱的计算模块的能力也太吃力了… 错误信息贴一下？

Atom 1394 x= 36.532 y= 50.737 z= 4.793
Atom 1395 x= 36.267 y= 49.857 z= 6.303
Atom 1396 x= 33.105 y= 60.349 z= 8.221
Atom 1397 x= 34.614 y= 61.229 z= 7.956
Atom 1398 x= 62.840 y= 75.337 z= 9.905
Atom 1399 x= 62.840 y= 76.592 z= 11.150
Atom 1400 x= 56.043 y= 80.184 z= 3.109
Atom 1401 x= 54.799 y= 78.929 z= 3.109
Atom 1402 x= 6.797 y= 80.184 z= 3.109
Atom 1403 x= 8.041 y= 78.929 z= 3.109
Atom 1404 x= 61.155 y= 72.954 z= 8.221
Atom 1405 x= 59.646 y= 72.075 z= 7.956
Atom 1406 x= 5.112 y= 82.566 z= 1.424
Atom 1407 x= 57.728 y= 82.566 z= 4.793
Atom 1408 x= 57.993 y= 83.446 z= 6.303
Atom 1409 x= 57.728 y= 82.566 z= 1.424
Atom 1410 x= 5.112 y= 82.566 z= 4.793
Atom 1411 x= 4.847 y= 83.446 z= 6.303
Atom 1412 x= 1.685 y= 72.954 z= 8.221
Atom 1413 x= 3.194 y= 72.075 z= 7.956
Atom 1414 x= 26.308 y= 50.737 z= 4.793
Atom 1415 x= 26.573 y= 49.857 z= 6.303
Atom 1416 x= 26.308 y= 50.737 z= 1.424
Atom 1417 x= 24.636 y= 79.276 z= 12.035
Atom 1418 x= 25.646 y= 80.703 z= 13.045
Atom 1419 x= 23.579 y= 77.781 z= 10.978
Atom 1420 x= 22.494 y= 31.811 z= 9.892
Atom 1421 x= 21.484 y= 30.383 z= 8.883
Atom 1422 x= 23.550 y= 33.305 z= 10.949
Atom 1423 x= 6.784 y= 54.028 z= 12.035
Atom 1424 x= 5.774 y= 52.600 z= 13.045
Atom 1425 x= 7.841 y= 55.523 z= 10.978
Atom 1426 x= 8.926 y= 12.624 z= 9.892
Atom 1427 x= 9.936 y= 14.052 z= 8.883
Atom 1428 x= 7.869 y= 11.129 z= 10.949
Atom 1436 x= 47.130 y= 22.217 z= 14.657
Atom 1438 x= 56.056 y= 54.028 z= 12.035
Atom 1439 x= 57.066 y= 52.600 z= 13.045
Atom 1440 x= 54.999 y= 55.523 z= 10.978
Atom 1441 x= 53.913 y= 12.624 z= 9.892
Atom 1442 x= 52.904 y= 14.052 z= 8.883
Atom 1443 x= 54.970 y= 11.129 z= 10.949
Atom 1444 x= 40.346 y= 31.811 z= 9.892
Atom 1445 x= 41.356 y= 30.383 z= 8.883
Atom 1446 x= 39.289 y= 33.305 z= 10.949
Atom 1447 x= 38.203 y= 79.276 z= 12.035
Atom 1448 x= 37.194 y= 80.703 z= 13.045
Atom 1449 x= 39.260 y= 77.781 z= 10.978
Atom 1457 x= 15.710 y= 22.217 z= 14.657
Atom 1459 x= 31.420 y= 79.608 z= 3.109
Atom 1460 x= 31.420 y= 77.642 z= 3.109
Atom 1461 x= 31.420 y= 81.549 z= 3.109
Atom 1469 x= 62.840 y= 12.956 z= 3.109
Atom 1470 x= 62.840 y= 10.990 z= 3.109
Atom 1471 x= 62.840 y= 14.897 z= 3.109
Atom 1472 x= 0.000 y= 53.696 z= 3.109
Atom 1473 x= 0.000 y= 55.661 z= 3.109
Atom 1474 x= 0.000 y= 51.755 z= 3.109
Atom 1480 x= 31.420 y= 31.478 z= 3.109
Atom 1481 x= 31.420 y= 33.444 z= 3.109
Atom 1482 x= 31.420 y= 29.537 z= 3.109
Atom 1483 x= 33.143 y= 76.767 z= 3.109
Atom 1484 x= 34.347 y= 75.211 z= 3.109
Atom 1485 x= 29.697 y= 76.767 z= 3.109
Atom 1486 x= 28.493 y= 75.211 z= 3.109
Atom 1487 x= 31.420 y= 34.319 z= 4.832
Atom 1488 x= 31.420 y= 35.876 z= 6.036
Atom 1500 x= 62.840 y= 10.115 z= 1.386
Atom 1501 x= 62.840 y= 8.559 z= 0.182
Atom 1502 x= 61.117 y= 56.537 z= 3.109
Atom 1503 x= 59.913 y= 58.093 z= 3.109
Atom 1504 x= 0.000 y= 10.115 z= 4.832
Atom 1505 x= 0.000 y= 8.559 z= 6.036
Atom 1506 x= 1.723 y= 56.537 z= 3.109
Atom 1507 x= 2.927 y= 58.093 z= 3.109
Atom 1513 x= 31.420 y= 34.319 z= 1.386
Atom 1514 x= 31.420 y= 35.876 z= 0.182
Atom 1515 x= 31.420 y= 60.774 z= 0.396
Atom 1516 x= 31.420 y= 60.715 z= 1.755
Atom 1517 x= 31.420 y= 75.218 z= 1.005
Atom 1518 x= 42.897 y= 40.051 z= 3.109
Atom 1519 x= 40.851 y= 40.344 z= 3.109
Atom 1520 x= 44.751 y= 40.562 z= 3.109
Atom 1521 x= 34.133 y= 50.312 z= 3.109
Atom 1522 x= 32.774 y= 50.371 z= 3.109
Atom 1523 x= 38.853 y= 42.956 z= 3.109
Atom 1524 x= 38.150 y= 44.170 z= 3.109
Atom 1525 x= 37.180 y= 48.322 z= 3.109
Atom 1526 x= 37.412 y= 46.909 z= 3.109
Atom 1527 x= 37.905 y= 39.520 z= 3.109
Atom 1528 x= 36.644 y= 38.858 z= 3.109
Atom 1529 x= 33.524 y= 35.868 z= 3.109
Atom 1530 x= 34.808 y= 36.600 z= 3.109
Atom 1531 x= 31.420 y= 71.035 z= 14.586
Atom 1532 x= 31.420 y= 70.742 z= 12.540
Atom 1534 x= 31.420 y= 60.774 z= 5.821
Atom 1535 x= 31.420 y= 60.715 z= 4.462
Atom 1536 x= 31.420 y= 68.131 z= 10.541
Atom 1537 x= 31.420 y= 66.917 z= 9.839
Atom 1538 x= 31.420 y= 62.765 z= 8.869
Atom 1539 x= 31.420 y= 64.177 z= 9.101
Atom 1540 x= 31.420 y= 71.566 z= 9.594
Atom 1541 x= 31.420 y= 72.228 z= 8.333
Atom 1542 x= 31.420 y= 75.218 z= 5.213
Atom 1543 x= 31.420 y= 74.486 z= 6.497
Atom 1547 x= 29.078 y= 57.461 z= 8.164
Atom 1548 x= 28.439 y= 56.500 z= 7.443
Atom 1550 x= 26.743 y= 60.302 z= 14.516
Atom 1551 x= 29.194 y= 59.616 z= 11.095
Atom 1552 x= 28.311 y= 59.780 z= 12.210
Atom 1557 x= 36.475 y= 53.625 z= 0.766
Atom 1558 x= 35.754 y= 54.586 z= 0.128
Atom 1559 x= 39.406 y= 51.470 z= 0.882
Atom 1560 x= 40.521 y= 51.306 z= 0.000
Atom 1561 x= 48.113 y= 47.428 z= 8.324
Atom 1562 x= 46.883 y= 48.874 z= 9.141
Atom 1563 x= 48.679 y= 46.117 z= 7.037
Atom 1564 x= 36.475 y= 53.625 z= 5.451
Atom 1565 x= 35.754 y= 54.586 z= 6.089
Atom 1566 x= 44.037 y= 50.287 z= 8.293
Atom 1567 x= 42.827 y= 50.784 z= 7.786
Atom 1568 x= 39.406 y= 51.470 z= 5.335
Atom 1569 x= 40.521 y= 51.306 z= 6.217
Atom 1570 x= 45.992 y= 50.957 z= 11.196
Atom 1571 x= 45.830 y= 51.849 z= 12.295
Atom 1575 x= 33.762 y= 57.461 z= 8.164
Atom 1576 x= 34.400 y= 56.500 z= 7.443
Atom 1578 x= 36.097 y= 60.302 z= 14.516
Atom 1579 x= 33.646 y= 59.616 z= 11.095
Atom 1580 x= 34.529 y= 59.780 z= 12.210
Atom 1585 x= 57.785 y= 79.679 z= 0.766
Atom 1586 x= 58.506 y= 78.717 z= 0.128
Atom 1587 x= 54.854 y= 81.833 z= 0.882
Atom 1588 x= 53.739 y= 81.998 z= 0.000
Atom 1589 x= 16.693 y= 85.876 z= 8.324
Atom 1590 x= 15.463 y= 84.429 z= 9.141
Atom 1591 x= 17.259 y= 87.187 z= 7.037
Atom 1592 x= 5.055 y= 79.679 z= 5.451
Atom 1593 x= 4.334 y= 78.717 z= 6.089
Atom 1594 x= 12.617 y= 83.016 z= 8.293
Atom 1595 x= 11.407 y= 82.519 z= 7.786
Atom 1596 x= 7.986 y= 81.833 z= 5.335
Atom 1597 x= 9.101 y= 81.998 z= 6.217
Atom 1598 x= 14.573 y= 82.346 z= 11.196
Atom 1599 x= 14.410 y= 81.455 z= 12.295
Atom 1607 x= 60.498 y= 75.842 z= 8.164
Atom 1608 x= 59.859 y= 76.803 z= 7.443
Atom 1610 x= 58.163 y= 73.001 z= 14.516
Atom 1611 x= 60.613 y= 73.688 z= 11.095
Atom 1612 x= 59.731 y= 73.523 z= 12.210
Atom 1617 x= 5.055 y= 79.679 z= 0.766
Atom 1618 x= 4.334 y= 78.717 z= 0.128
Atom 1619 x= 7.986 y= 81.833 z= 0.882
Atom 1620 x= 9.101 y= 81.998 z= 0.000
Atom 1621 x= 46.147 y= 85.876 z= 8.324
Atom 1622 x= 47.377 y= 84.429 z= 9.141
Atom 1623 x= 45.581 y= 87.187 z= 7.037
Atom 1624 x= 57.785 y= 79.679 z= 5.451
Atom 1625 x= 58.506 y= 78.717 z= 6.089
Atom 1626 x= 50.223 y= 83.016 z= 8.293
Atom 1627 x= 51.433 y= 82.519 z= 7.786
Atom 1628 x= 54.854 y= 81.833 z= 5.335
Atom 1629 x= 53.739 y= 81.998 z= 6.217
Atom 1630 x= 48.267 y= 82.346 z= 11.196
Atom 1631 x= 48.429 y= 81.455 z= 12.295
Atom 1634 x= 51.363 y= 4.383 z= 3.109
Atom 1635 x= 53.409 y= 4.091 z= 3.109
Atom 1636 x= 49.509 y= 3.873 z= 3.109
Atom 1637 x= 60.127 y= 82.991 z= 3.109
Atom 1638 x= 61.486 y= 82.933 z= 3.109
Atom 1639 x= 55.407 y= 1.479 z= 3.109
Atom 1640 x= 56.110 y= 0.265 z= 3.109
Atom 1641 x= 57.080 y= 84.982 z= 3.109
Atom 1642 x= 56.847 y= 86.394 z= 3.109
Atom 1643 x= 56.355 y= 4.914 z= 3.109
Atom 1644 x= 57.615 y= 5.577 z= 3.109
Atom 1645 x= 60.736 y= 8.566 z= 3.109
Atom 1646 x= 59.452 y= 7.835 z= 3.109
Atom 1647 x= 0.000 y= 72.530 z= 0.396
Atom 1648 x= 0.000 y= 72.588 z= 1.755
Atom 1649 x= 0.000 y= 58.086 z= 1.005
Atom 1650 x= 11.477 y= 4.383 z= 3.109
Atom 1651 x= 9.431 y= 4.091 z= 3.109
Atom 1652 x= 13.331 y= 3.873 z= 3.109
Atom 1653 x= 2.713 y= 82.991 z= 3.109
Atom 1654 x= 1.354 y= 82.933 z= 3.109
Atom 1655 x= 7.433 y= 1.479 z= 3.109
Atom 1656 x= 6.730 y= 0.265 z= 3.109
Atom 1657 x= 5.760 y= 84.982 z= 3.109
Atom 1658 x= 5.992 y= 86.394 z= 3.109
Atom 1659 x= 6.485 y= 4.914 z= 3.109
Atom 1660 x= 5.225 y= 5.577 z= 3.109
Atom 1661 x= 2.104 y= 8.566 z= 3.109
Atom 1662 x= 3.388 y= 7.835 z= 3.109
Atom 1663 x= 62.840 y= 62.269 z= 14.586
Atom 1664 x= 62.840 y= 62.561 z= 12.540
Atom 1666 x= 62.840 y= 72.530 z= 5.821
Atom 1667 x= 62.840 y= 72.588 z= 4.462
Atom 1668 x= 62.840 y= 65.173 z= 10.541
Atom 1669 x= 62.840 y= 66.387 z= 9.839
Atom 1670 x= 62.840 y= 70.539 z= 8.869
Atom 1671 x= 62.840 y= 69.127 z= 9.101
Atom 1672 x= 62.840 y= 61.737 z= 9.594
Atom 1673 x= 62.840 y= 61.075 z= 8.333
Atom 1674 x= 62.840 y= 58.086 z= 5.213
Atom 1675 x= 62.840 y= 58.817 z= 6.497
Atom 1677 x= 2.342 y= 75.842 z= 8.164
Atom 1678 x= 2.980 y= 76.803 z= 7.443
Atom 1680 x= 4.677 y= 73.001 z= 14.516
Atom 1681 x= 2.226 y= 73.688 z= 11.095
Atom 1682 x= 3.109 y= 73.523 z= 12.210
Atom 1689 x= 26.365 y= 53.625 z= 0.766
Atom 1690 x= 27.086 y= 54.586 z= 0.128
Atom 1691 x= 23.434 y= 51.470 z= 0.882
Atom 1692 x= 22.319 y= 51.306 z= 0.000
Atom 1693 x= 14.727 y= 47.428 z= 8.324
Atom 1694 x= 15.957 y= 48.874 z= 9.141
Atom 1695 x= 14.161 y= 46.117 z= 7.037
Atom 1696 x= 26.365 y= 53.625 z= 5.451
Atom 1697 x= 27.086 y= 54.586 z= 6.089
Atom 1698 x= 18.803 y= 50.287 z= 8.293
Atom 1699 x= 20.013 y= 50.784 z= 7.786
Atom 1700 x= 23.434 y= 51.470 z= 5.335
Atom 1701 x= 22.319 y= 51.306 z= 6.217
Atom 1702 x= 16.847 y= 50.957 z= 11.196
Atom 1703 x= 17.009 y= 51.849 z= 12.295
Atom 1706 x= 19.943 y= 40.051 z= 3.109
Atom 1707 x= 21.989 y= 40.344 z= 3.109
Atom 1708 x= 18.089 y= 40.562 z= 3.109
Atom 1709 x= 28.707 y= 50.312 z= 3.109
Atom 1710 x= 30.066 y= 50.371 z= 3.109
Atom 1711 x= 23.987 y= 42.956 z= 3.109
Atom 1712 x= 24.690 y= 44.170 z= 3.109
Atom 1713 x= 25.660 y= 48.322 z= 3.109
Atom 1714 x= 25.428 y= 46.909 z= 3.109
Atom 1715 x= 24.935 y= 39.520 z= 3.109
Atom 1716 x= 26.195 y= 38.858 z= 3.109
Atom 1717 x= 29.316 y= 35.868 z= 3.109
Atom 1718 x= 28.032 y= 36.600 z= 3.109
Atom 1719 x= 37.182 y= 51.469 z= 3.109
Atom 1720 x= 31.420 y= 59.617 z= 8.870
Atom 1721 x= 25.658 y= 51.469 z= 3.109
Atom 1722 x= 62.840 y= 73.686 z= 8.870
Atom 1723 x= 57.078 y= 81.834 z= 3.109
Atom 1724 x= 5.762 y= 81.834 z= 3.109


scale atom vdw  radii 1.50000000000000                         8
scale atom vdw  radii 1.95000000000000                         8

Schmidt-Orthogonalized Set of 1434 Active and  3738 Constraint Vectors

*** OPTIMIZATION USES DELOCALIZED INTERNALS ***

The preliminary size of active space is : 1434
There are :       5172  degrees of freedom
There are likely:  15597  primitive internals

Carbon    nbas=  1, z= 6, nrfn=  7, rcut=  6.61, e_ref= -0.053427 Ha
                              rcore=  0.00  zval= 6.00 6.00
n=1  L=0  occ= 2.00 e=    -10.014993Ha    -272.5219eV
n=2  L=0  occ= 2.00 e=    -0.487517Ha    -13.2660eV
n=2  L=1  occ= 2.00 e=    -0.174290Ha       -4.7427eV
n=2  L=0  occ= 0.00 e=    -1.483076Ha    -40.3566eV
n=2  L=1  occ= 0.00 e=    -1.167194Ha    -31.7610eV
n=3  L=2  occ= 0.00 e=    -2.722191Ha    -74.0746eV
n=3  L=2  occ= 0.00 e=    -1.387024Ha    -37.7429eV  eliminated
Oxygen    nbas=  2, z= 8, nrfn=  7, rcut=  6.61, e_ref= -0.057941 Ha
                              rcore=  0.00  zval= 8.00 8.00
n=1  L=0  occ= 2.00 e=    -18.890119Ha    -514.0265eV
n=2  L=0  occ= 2.00 e=    -0.872824Ha    -23.7508eV
n=2  L=1  occ= 4.00 e=    -0.325752Ha       -8.8642eV
n=2  L=0  occ= 0.00 e=    -2.141908Ha    -58.2843eV
n=2  L=1  occ= 0.00 e=    -1.589230Ha    -43.2452eV
n=3  L=2  occ= 0.00 e=    -2.722191Ha    -74.0746eV
n=3  L=2  occ= 0.00 e=    -1.387024Ha    -37.7429eV  eliminated
Iron       nbas=  3, z=  26, nrfn= 10, rcut=  6.61, e_ref= -0.171400 Ha
                              rcore=  0.00  zval=  26.00  26.00
n=1  L=0  occ= 2.00 e= -254.734302Ha    -6931.6760eV
n=2  L=0  occ= 2.00 e=    -29.577057Ha    -804.8330eV
n=2  L=1  occ= 6.00 e=    -25.515910Ha    -694.3235eV
n=3  L=0  occ= 2.00 e=    -3.325753Ha    -90.4984eV
n=3  L=1  occ= 6.00 e=    -2.138422Ha    -58.1895eV
n=3  L=2  occ= 6.00 e=    -0.234801Ha       -6.3893eV
n=4  L=0  occ= 2.00 e=    -0.136469Ha       -3.7135eV
n=3  L=2  occ= 0.00 e=    -1.436768Ha    -39.0965eV
n=4  L=0  occ= 0.00 e=    -0.889509Ha    -24.2048eV
n=4  L=1  occ= 0.00 e=    -0.637416Ha    -17.3450eV

Symmetry orbitals C1
n  norb representation
1 25356       a
  total number of valence orbitals:  25356

cell charge=             0.000000 active electron number 14056.0
(without charge=          14056.0 )

matrix diagonalization has max memory requirements 19714.0 MB    81.9    9.3 19622.7

real array elements, matrices vectors etc: 14806.7 MB
integer arrays                         :    26.1 MB
min recommended for all-incl workspace : 14858.1 MB
Total memory allocated for arrays       : 19714.0 MB
Memory for temporary file storage on disk : 19675.9 MB
Total memory allocated                   : 39389.8 MB
Max memory requested                   :  524288.0 MB
Checked out license feature: MS_dmol_site <v2018.09> [for msi] (2 copies)

Checked out license feature: MS_dsolid_site <v2018.09> [for msi] (2 copies)

nmfree,ired,intcor,nic                   55                   58
               11804                15597
nmfree,ired,intcor,nic                   55                   58
               11804                15597
nmfree,ired,intcor,nic                   55                   58
               11804                15597
nmfree,ired,intcor,nic                   55                   58
               11804                15597
nmfree,ired,intcor,nic                   55                   58
               11804                15597
nmfree,ired,intcor,nic                   55                   58
nmfree,ired,intcor,nic                   55                   58
               11804                15597
               11804                15597
nmfree,ired,intcor,nic                   55                   58
               11804                15597
nmfree,ired,intcor,nic                   55                   58
               11804                15597
nmfree,ired,intcor,nic                   55                   58
nmfree,ired,intcor,nic                   55                   58
               11804                15597
               11804                15597
nmfree,ired,intcor,nic                   55                   58
               11804                15597
nmfree,ired,intcor,nic                   55                   58
               11804                15597
nmfree,ired,intcor,nic                   55                   58
               11804                15597
nmfree,ired,intcor,nic                   55                   58
               11804                15597
nmfree,ired,intcor,nic                   55                   58
               11804                15597
nmfree,ired,intcor,nic                   55                   58
nmfree,ired,intcor,nic                   55                   58
               11804                15597
               11804                15597
nmfree,ired,intcor,nic                   55                   58
               11804                15597
nmfree,ired,intcor,nic                   55                   58
               11804                15597
nmfree,ired,intcor,nic                   55                   58
               11804                15597
nmfree,ired,intcor,nic                   55                   58
               11804                15597
nmfree,ired,intcor,nic                   55                   58
               11804                15597
nmfree,ired,intcor,nic                   55                   58
               11804                15597
nmfree,ired,intcor,nic                   55                   58
               11804                15597
nmfree,ired,intcor,nic                   55                   58
               11804                15597
nmfree,ired,intcor,nic                   55                   58
               11804                15597
nmfree,ired,intcor,nic                   55                   58
               11804                15597

===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 8905 RUNNING AT c1590.hpc
= EXIT CODE: 9
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
Intel(R) MPI Library troubleshooting guide:
   https://software.intel.com/node/561764
===================================================================================

DMol3.pl message: DMol3 job finished in 0 hr 30 min 57 sec.

sobereva · 发表于 Post on 2023-9-28 17:02:00

端培阳发表于 2023-9-28 16:59
谢谢回复！也是第一次接触这种大模型，只学了学MS，没学别的，我再看看能不能把模型弄小一点，再考虑要不 ...

你就算弄到大几百原子尺寸，M$照样算不动
算大体系学CP2K才是正途。有专门的一次性顺利上手到精通的培训：北京科音CP2K第一性原理计算培训班（http://www.keinsci.com/workshop/KFP_content.html）

端培阳 · 发表于 Post on 2023-9-28 16:59:35

sobereva 发表于 2023-9-28 06:09
几千原子就别想了，做梦。CP2K如此擅长算巨大体系的程序（速度跟CASTEP都完全不在一个数量级）用DFT优化 ...

谢谢回复！也是第一次接触这种大模型，只学了学MS，没学别的，我再看看能不能把模型弄小一点，再考虑要不要送出去找别人算。感谢回复！！

端培阳 · 发表于 Post on 2023-9-28 16:58:24

KSeGaSn 发表于 2023-9-27 19:11
几千原子那用MS那孱弱的计算模块的能力也太吃力了… 错误信息贴一下？

首先感谢大佬回复，然后就是在结果文件里既没有success也没有error，在log里有“error(DMol terminated with unknown error status.”这么一句话，不知道问题出在哪里，或者还需要我提供一些具体什么文件吗？

sobereva · 发表于 Post on 2023-9-28 06:09:32

端培阳发表于 2023-9-27 15:49
鄙人正在使用MS算几千原子的MOF，优化这一步还没走下来，看log上显示未知错误，如有大佬懂这是什么意思，借 ...

几千原子就别想了，做梦。CP2K如此擅长算巨大体系的程序（速度跟CASTEP都完全不在一个数量级）用DFT优化几千原子在一般计算资源的情况下都极其困难，而只能用CP2K里半经验级别的诸如GFN1-xTB来做，要么基于力场去做。

KSeGaSn · 发表于 Post on 2023-9-27 19:11:31

端培阳发表于 2023-9-27 15:49
鄙人正在使用MS算几千原子的MOF，优化这一步还没走下来，看log上显示未知错误，如有大佬懂这是什么意思，借 ...

几千原子那用MS那孱弱的计算模块的能力也太吃力了… 错误信息贴一下？

端培阳 · 发表于 Post on 2023-9-27 15:49:43

鄙人正在使用MS算几千原子的MOF，优化这一步还没走下来，看log上显示未知错误，如有大佬懂这是什么意思，借贴求解答！

sobereva · 发表于 Post on 2023-8-30 02:03:52

CASTEP本身认可度并没什么问题，毕竟也是老牌知名第一性原理程序
不过对于大晶胞的MOF，CASTEP的效率实在不行。而CP2K跑这种体系飞快，还免费，十分推荐用，即便杂化泛函也能算得挺痛快

卡开发发 · 发表于 Post on 2023-8-29 16:19:50

并没有不认可吧，但这些年用的人确实是逐渐减少，你导师觉得对程序的认可应该由什么决定？是精度还是只是知名度？

精度的角度说，有一些测试可以参考，比方delta测试，虽然这个测试也不见得能反映全部精度的情况，其中CASTEP的OTFG超软表现还算比较好。用得少的原因，我个人观点一个是功能上太有限，比如搜索过渡态的算法等等，还有就是计算效率偏低。如果简单入门，也只是简单问题的计算，或者教学，也许不是一个糟糕的选择。

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[CASTEP/Dmol3/MS] 交流：MOF计算使用MS的CASTEP的认可度

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