Program WANNIER_HAM v.6.0 (svn rev. 13286) starts on 8Feb2017 at 10:24:33 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 1 processors Reading data from directory: /home/pietro/espresso-svn/tempdir/NiO.save Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want file Ni.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 379 379 139 5029 5029 1037 Check: negative/imaginary core charge= -0.000114 0.000000 negative rho (up, down): 3.224E-06 0.000E+00 Spin 1 Wannier # 1 centered on atom Ni (position 0.00000 0.00000 0.00000 ) Bands for generation: from 2 to 9 Trial wavefunction ingredients: 1.0000000000 of l=2, m=1 Wannier # 2 centered on atom Ni (position 0.00000 0.00000 0.00000 ) Bands for generation: from 2 to 9 Trial wavefunction ingredients: 1.0000000000 of l=2, m=2 Wannier # 3 centered on atom Ni (position 0.00000 0.00000 0.00000 ) Bands for generation: from 2 to 9 Trial wavefunction ingredients: 1.0000000000 of l=2, m=3 Wannier # 4 centered on atom Ni (position 0.00000 0.00000 0.00000 ) Bands for generation: from 2 to 9 Trial wavefunction ingredients: 1.0000000000 of l=2, m=4 Wannier # 5 centered on atom Ni (position 0.00000 0.00000 0.00000 ) Bands for generation: from 2 to 9 Trial wavefunction ingredients: 1.0000000000 of l=2, m=5 Wannier # 6 centered on atom O (position 0.50000 0.50000 0.50000 ) Bands for generation: from 2 to 9 Trial wavefunction ingredients: 1.0000000000 of l=1, m=1 Wannier # 7 centered on atom O (position 0.50000 0.50000 0.50000 ) Bands for generation: from 2 to 9 Trial wavefunction ingredients: 1.0000000000 of l=1, m=2 Wannier # 8 centered on atom O (position 0.50000 0.50000 0.50000 ) Bands for generation: from 2 to 9 Trial wavefunction ingredients: 1.0000000000 of l=1, m=3 Computing k-point 1 Computing k-point 2 Computing k-point 3 Computing k-point 4 Computing k-point 5 Computing k-point 6 Computing k-point 7 Computing k-point 8 Computing k-point 9 Computing k-point 10 Computing k-point 11 Computing k-point 12 Computing k-point 13 Computing k-point 14 Computing k-point 15 Computing k-point 16 Computing k-point 17 Computing k-point 18 Computing k-point 19 Computing k-point 20 Computing k-point 21 Computing k-point 22 Computing k-point 23 Computing k-point 24 Computing k-point 25 Computing k-point 26 Computing k-point 27 Computing k-point 28 Computing k-point 29 Computing k-point 30 Computing k-point 31 Computing k-point 32 Computing k-point 33 Computing k-point 34 Computing k-point 35 Computing k-point 36 Computing k-point 37 Computing k-point 38 Computing k-point 39 Computing k-point 40 Computing k-point 41 Computing k-point 42 Computing k-point 43 Computing k-point 44 Computing 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1216 Computing k-point 1217 Computing k-point 1218 Computing k-point 1219 Computing k-point 1220 Computing k-point 1221 Computing k-point 1222 Computing k-point 1223 Computing k-point 1224 Computing k-point 1225 Computing k-point 1226 Computing k-point 1227 Computing k-point 1228 Computing k-point 1229 Computing k-point 1230 Computing k-point 1231 Computing k-point 1232 Computing k-point 1233 Computing k-point 1234 Computing k-point 1235 Computing k-point 1236 Computing k-point 1237 Computing k-point 1238 Computing k-point 1239 Computing k-point 1240 Computing k-point 1241 Computing k-point 1242 Computing k-point 1243 Computing k-point 1244 Computing k-point 1245 Computing k-point 1246 Computing k-point 1247 Computing k-point 1248 Computing k-point 1249 Computing k-point 1250 Computing k-point 1251 Computing k-point 1252 Computing k-point 1253 Computing k-point 1254 Computing k-point 1255 Computing k-point 1256 Computing k-point 1257 Computing k-point 1258 Computing k-point 1259 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k-point 1303 Computing k-point 1304 Computing k-point 1305 Computing k-point 1306 Computing k-point 1307 Computing k-point 1308 Computing k-point 1309 Computing k-point 1310 Computing k-point 1311 Computing k-point 1312 Computing k-point 1313 Computing k-point 1314 Computing k-point 1315 Computing k-point 1316 Computing k-point 1317 Computing k-point 1318 Computing k-point 1319 Computing k-point 1320 Computing k-point 1321 Computing k-point 1322 Computing k-point 1323 Computing k-point 1324 Computing k-point 1325 Computing k-point 1326 Computing k-point 1327 Computing k-point 1328 Computing k-point 1329 Computing k-point 1330 Computing k-point 1331 Computing k-point 1332 Computing k-point 1333 Computing k-point 1334 Computing k-point 1335 Computing k-point 1336 Computing k-point 1337 Computing k-point 1338 Computing k-point 1339 Computing k-point 1340 Computing k-point 1341 Computing k-point 1342 Computing k-point 1343 Computing k-point 1344 Computing k-point 1345 Computing k-point 1346 Computing k-point 1347 Computing k-point 1348 Computing k-point 1349 Computing k-point 1350 Computing k-point 1351 Computing k-point 1352 Computing k-point 1353 Computing k-point 1354 Computing k-point 1355 Computing k-point 1356 Computing k-point 1357 Computing k-point 1358 Computing k-point 1359 Computing k-point 1360 Computing k-point 1361 Computing k-point 1362 Computing k-point 1363 Computing k-point 1364 Computing k-point 1365 Computing k-point 1366 Computing k-point 1367 Computing k-point 1368 Computing k-point 1369 Computing k-point 1370 Computing k-point 1371 Computing k-point 1372 Computing k-point 1373 Computing k-point 1374 Computing k-point 1375 Computing k-point 1376 Computing k-point 1377 Computing k-point 1378 Computing k-point 1379 Computing k-point 1380 Computing k-point 1381 Computing k-point 1382 Computing k-point 1383 Computing k-point 1384 Computing k-point 1385 Computing k-point 1386 Computing k-point 1387 Computing k-point 1388 Computing k-point 1389 Computing k-point 1390 Computing k-point 1391 Computing k-point 1392 Computing k-point 1393 Computing k-point 1394 Computing k-point 1395 Computing k-point 1396 Computing k-point 1397 Computing k-point 1398 Computing k-point 1399 Computing k-point 1400 Computing k-point 1401 Computing k-point 1402 Computing k-point 1403 Computing k-point 1404 Computing k-point 1405 Computing k-point 1406 Computing k-point 1407 Computing k-point 1408 Computing k-point 1409 Computing k-point 1410 Computing k-point 1411 Computing k-point 1412 Computing k-point 1413 Computing k-point 1414 Computing k-point 1415 Computing k-point 1416 Computing k-point 1417 Computing k-point 1418 Computing k-point 1419 Computing k-point 1420 Computing k-point 1421 Computing k-point 1422 Computing k-point 1423 Computing k-point 1424 Computing k-point 1425 Computing k-point 1426 Computing k-point 1427 Computing k-point 1428 Computing k-point 1429 Computing k-point 1430 Computing k-point 1431 Computing k-point 1432 Computing k-point 1433 Computing k-point 1434 Computing k-point 1435 Computing k-point 1436 Computing k-point 1437 Computing k-point 1438 Computing k-point 1439 Computing k-point 1440 Computing k-point 1441 Computing k-point 1442 Computing k-point 1443 Computing k-point 1444 Computing k-point 1445 Computing k-point 1446 Computing k-point 1447 Computing k-point 1448 Computing k-point 1449 Computing k-point 1450 Computing k-point 1451 Computing k-point 1452 Computing k-point 1453 Computing k-point 1454 Computing k-point 1455 Computing k-point 1456 Computing k-point 1457 Computing k-point 1458 Computing k-point 1459 Computing k-point 1460 Computing k-point 1461 Computing k-point 1462 Computing k-point 1463 Computing k-point 1464 Computing k-point 1465 Computing k-point 1466 Computing k-point 1467 Computing k-point 1468 Computing k-point 1469 Computing k-point 1470 Computing k-point 1471 Computing k-point 1472 Computing k-point 1473 Computing k-point 1474 Computing k-point 1475 Computing k-point 1476 Computing k-point 1477 Computing k-point 1478 Computing k-point 1479 Computing k-point 1480 Computing k-point 1481 Computing k-point 1482 Computing k-point 1483 Computing k-point 1484 Computing k-point 1485 Computing k-point 1486 Computing k-point 1487 Computing k-point 1488 Computing k-point 1489 Computing k-point 1490 Computing k-point 1491 Computing k-point 1492 Computing k-point 1493 Computing k-point 1494 Computing k-point 1495 Computing k-point 1496 Computing k-point 1497 Computing k-point 1498 Computing k-point 1499 Computing k-point 1500 Computing k-point 1501 Computing k-point 1502 Computing k-point 1503 Computing k-point 1504 Computing k-point 1505 Computing k-point 1506 Computing k-point 1507 Computing k-point 1508 Computing k-point 1509 Computing k-point 1510 Computing k-point 1511 Computing k-point 1512 Computing k-point 1513 Computing k-point 1514 Computing k-point 1515 Computing k-point 1516 Computing k-point 1517 Computing k-point 1518 Computing k-point 1519 Computing k-point 1520 Computing k-point 1521 Computing k-point 1522 Computing k-point 1523 Computing k-point 1524 Computing k-point 1525 Computing k-point 1526 Computing k-point 1527 Computing k-point 1528 Computing k-point 1529 Computing k-point 1530 Computing k-point 1531 Computing k-point 1532 Computing k-point 1533 Computing k-point 1534 Computing k-point 1535 Computing k-point 1536 Computing k-point 1537 Computing k-point 1538 Computing k-point 1539 Computing k-point 1540 Computing k-point 1541 Computing k-point 1542 Computing k-point 1543 Computing k-point 1544 Computing k-point 1545 Computing k-point 1546 Computing k-point 1547 Computing k-point 1548 Computing k-point 1549 Computing k-point 1550 Computing k-point 1551 Computing k-point 1552 Computing k-point 1553 Computing k-point 1554 Computing k-point 1555 Computing k-point 1556 Computing k-point 1557 Computing k-point 1558 Computing k-point 1559 Computing k-point 1560 Computing k-point 1561 Computing k-point 1562 Computing k-point 1563 Computing k-point 1564 Computing k-point 1565 Computing k-point 1566 Computing k-point 1567 Computing k-point 1568 Computing k-point 1569 Computing k-point 1570 Computing k-point 1571 Computing k-point 1572 Computing k-point 1573 Computing k-point 1574 Computing k-point 1575 Computing k-point 1576 Computing k-point 1577 Computing k-point 1578 Computing k-point 1579 Computing k-point 1580 Computing k-point 1581 Computing k-point 1582 Computing k-point 1583 Computing k-point 1584 Computing k-point 1585 Computing k-point 1586 Computing k-point 1587 Computing k-point 1588 Computing k-point 1589 Computing k-point 1590 Computing k-point 1591 Computing k-point 1592 Computing k-point 1593 Computing k-point 1594 Computing k-point 1595 Computing k-point 1596 Computing k-point 1597 Computing k-point 1598 Computing k-point 1599 Computing k-point 1600 Computing k-point 1601 Computing k-point 1602 Computing k-point 1603 Computing k-point 1604 Computing k-point 1605 Computing k-point 1606 Computing k-point 1607 Computing k-point 1608 Computing k-point 1609 Computing k-point 1610 Computing k-point 1611 Computing k-point 1612 Computing k-point 1613 Computing k-point 1614 Computing k-point 1615 Computing k-point 1616 Computing k-point 1617 Computing k-point 1618 Computing k-point 1619 Computing k-point 1620 Computing k-point 1621 Computing k-point 1622 Computing k-point 1623 Computing k-point 1624 Computing k-point 1625 Computing k-point 1626 Computing k-point 1627 Computing k-point 1628 Computing k-point 1629 Computing k-point 1630 Computing k-point 1631 Computing k-point 1632 Computing k-point 1633 Computing k-point 1634 Computing k-point 1635 Computing k-point 1636 Computing k-point 1637 Computing k-point 1638 Computing k-point 1639 Computing k-point 1640 Computing k-point 1641 Computing k-point 1642 Computing k-point 1643 Computing k-point 1644 Computing k-point 1645 Computing k-point 1646 Computing k-point 1647 Computing k-point 1648 Computing k-point 1649 Computing k-point 1650 Computing k-point 1651 Computing k-point 1652 Computing k-point 1653 Computing k-point 1654 Computing k-point 1655 Computing k-point 1656 Computing k-point 1657 Computing k-point 1658 Computing k-point 1659 Computing k-point 1660 Computing k-point 1661 Computing k-point 1662 Computing k-point 1663 Computing k-point 1664 Computing k-point 1665 Computing k-point 1666 Computing k-point 1667 Computing k-point 1668 Computing k-point 1669 Computing k-point 1670 Computing k-point 1671 Computing k-point 1672 Computing k-point 1673 Computing k-point 1674 Computing k-point 1675 Computing k-point 1676 Computing k-point 1677 Computing k-point 1678 Computing k-point 1679 Computing k-point 1680 Computing k-point 1681 Computing k-point 1682 Computing k-point 1683 Computing k-point 1684 Computing k-point 1685 Computing k-point 1686 Computing k-point 1687 Computing k-point 1688 Computing k-point 1689 Computing k-point 1690 Computing k-point 1691 Computing k-point 1692 Computing k-point 1693 Computing k-point 1694 Computing k-point 1695 Computing k-point 1696 Computing k-point 1697 Computing k-point 1698 Computing k-point 1699 Computing k-point 1700 Computing k-point 1701 Computing k-point 1702 Computing k-point 1703 Computing k-point 1704 Computing k-point 1705 Computing k-point 1706 Computing k-point 1707 Computing k-point 1708 Computing k-point 1709 Computing k-point 1710 Computing k-point 1711 Computing k-point 1712 Computing k-point 1713 Computing k-point 1714 Computing k-point 1715 Computing k-point 1716 Computing k-point 1717 Computing k-point 1718 Computing k-point 1719 Computing k-point 1720 Computing k-point 1721 Computing k-point 1722 Computing k-point 1723 Computing k-point 1724 Computing k-point 1725 Computing k-point 1726 Computing k-point 1727 Computing k-point 1728 Spin 1: Wannier# 1 occupation:0.653 energy: 10.265 eV Wannier# 2 occupation:0.989 energy: 9.932 eV Wannier# 3 occupation:0.989 energy: 9.932 eV Wannier# 4 occupation:0.653 energy: 10.265 eV Wannier# 5 occupation:0.989 energy: 9.932 eV Wannier# 6 occupation:0.909 energy: 6.739 eV Wannier# 7 occupation:0.909 energy: 6.739 eV Wannier# 8 occupation:0.909 energy: 6.739 eV Wannier occupation matrix: 0.653 -0.000 0.000 0.000 0.000 -0.006 -0.003 -0.003 -0.000 0.989 -0.000 0.000 -0.000 0.001 -0.001 -0.012 0.000 -0.000 0.989 0.000 0.000 0.001 -0.012 -0.001 0.000 0.000 0.000 0.653 -0.000 -0.000 0.005 -0.005 0.000 -0.000 0.000 -0.000 0.989 -0.012 0.001 0.001 -0.006 0.001 0.001 -0.000 -0.012 0.909 -0.000 0.000 -0.003 -0.001 -0.012 0.005 0.001 -0.000 0.909 0.000 -0.003 -0.012 -0.001 -0.005 0.001 0.000 0.000 0.909 Hamiltonian is in the default format 1728 k-points ATTENTION: All k-points weights are real weights Projected Hamiltonian eigenvalues (eV): spin1 6.7361 6.7388 6.7388 9.9315 9.9315 9.9342 10.2653 10.2653 WANNIER_HAM : 6.39s CPU 6.91s WALL This run was terminated on: 10:24:40 8Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=