<div dir="ltr">Good point. I tried also with Castep 7.0 (same pbesol but onthe fly pseudo) and it cannot reach convergence. Just increase and eat RAM without reaching any convergence.<br>Anyway, I run also the same two inputs also on the 4.3.2 version and the results are almost the same. Below I report them for comparison.<div>I'm confused....<br><br> pw.x 5.1.1: ecut60_kp222_opt.out pw.x 4.3.2: ecut60_kp222_opt_pw432.out<br>[ 1] unit-cell volume = 1834.6689 (a.u.)^3 [ 1] = 1834.6689 (a.u.)^3 <br>[ 2] new unit-cell volume = 1916.92975 a.u.^3 ( 284.05968 Ang^3 ) [ 2] 1916.89038 a.u.^3 ( 284.05384 Ang^3 )<br>[ 3] new unit-cell volume = 1870.67155 a.u.^3 ( 277.20492 Ang^3 ) [ 3] 1870.65414 a.u.^3 ( 277.20234 Ang^3 )<br>[ 4] new unit-cell volume = 1921.05067 a.u.^3 ( 284.67033 Ang^3 ) [ 4] 1921.02565 a.u.^3 ( 284.66663 Ang^3 )<br>[ 5] new unit-cell volume = 1916.96334 a.u.^3 ( 284.06466 Ang^3 ) [ 5] 1916.80696 a.u.^3 ( 284.04148 Ang^3 )<br>[ 6] new unit-cell volume = 1901.29925 a.u.^3 ( 281.74348 Ang^3 ) [ 6] 1900.95704 a.u.^3 ( 281.69277 Ang^3 )<br>[ 7] new unit-cell volume = 1901.18545 a.u.^3 ( 281.72661 Ang^3 ) [ 7] 1901.00790 a.u.^3 ( 281.70030 Ang^3 )<br>[ 8] new unit-cell volume = 1900.12506 a.u.^3 ( 281.56948 Ang^3 ) [ 8] 1899.99088 a.u.^3 ( 281.54960 Ang^3 )<br>[ 9] new unit-cell volume = 1896.90561 a.u.^3 ( 281.09241 Ang^3 ) [ 9] 1896.77471 a.u.^3 ( 281.07301 Ang^3 )<br>[10] new unit-cell volume = 1890.33791 a.u.^3 ( 280.11917 Ang^3 ) [10] 1890.25923 a.u.^3 ( 280.10751 Ang^3 )<br>[11] new unit-cell volume = 1881.89664 a.u.^3 ( 278.86831 Ang^3 ) [11] 1882.03626 a.u.^3 ( 278.88900 Ang^3 )<br>[12] new unit-cell volume = 1873.99541 a.u.^3 ( 277.69747 Ang^3 ) [12] 1873.51712 a.u.^3 ( 277.62659 Ang^3 )<br>[13] new unit-cell volume = 1865.86498 a.u.^3 ( 276.49266 Ang^3 ) [13] 1866.51615 a.u.^3 ( 276.58915 Ang^3 )<br>[14] new unit-cell volume = 1864.19811 a.u.^3 ( 276.24566 Ang^3 ) [14] 1863.95891 a.u.^3 ( 276.21021 Ang^3 )<br>[15] new unit-cell volume = 1864.57674 a.u.^3 ( 276.30176 Ang^3 ) [15] 1864.53369 a.u.^3 ( 276.29538 Ang^3 )<br>[16] new unit-cell volume = 1865.55777 a.u.^3 ( 276.44714 Ang^3 ) [16] 1865.49744 a.u.^3 ( 276.43820 Ang^3 )<br>[17] new unit-cell volume = 1866.79207 a.u.^3 ( 276.63004 Ang^3 ) [17] 1866.65432 a.u.^3 ( 276.60963 Ang^3 )<br>[18] new unit-cell volume = 1869.30622 a.u.^3 ( 277.00260 Ang^3 ) [18] 1869.10349 a.u.^3 ( 276.97256 Ang^3 )<br>[19] new unit-cell volume = 1873.20777 a.u.^3 ( 277.58075 Ang^3 ) [19] 1872.78516 a.u.^3 ( 277.51813 Ang^3 )<br>[20] new unit-cell volume = 1879.19014 a.u.^3 ( 278.46724 Ang^3 ) [20] 1878.36245 a.u.^3 ( 278.34459 Ang^3 )<br>[21] new unit-cell volume = 1884.66187 a.u.^3 ( 279.27807 Ang^3 ) [21] 1883.96194 a.u.^3 ( 279.17435 Ang^3 )<br>[22] new unit-cell volume = 1891.20864 a.u.^3 ( 280.24820 Ang^3 ) [22] 1889.86635 a.u.^3 ( 280.04930 Ang^3 )<br>[23] new unit-cell volume = 1901.10293 a.u.^3 ( 281.71439 Ang^3 ) [23] 1898.71267 a.u.^3 ( 281.36018 Ang^3 )<br>[24] new unit-cell volume = 1914.72645 a.u.^3 ( 283.73318 Ang^3 ) [24] 1912.22947 a.u.^3 ( 283.36317 Ang^3 )<br>[25] new unit-cell volume = 1930.25095 a.u.^3 ( 286.03368 Ang^3 ) [25] 1924.28177 a.u.^3 ( 285.14914 Ang^3 )<br>[26] new unit-cell volume = 1937.73275 a.u.^3 ( 287.14236 Ang^3 ) [26] 1937.63927 a.u.^3 ( 287.12851 Ang^3 )<br>[27] new unit-cell volume = 1941.73622 a.u.^3 ( 287.73562 Ang^3 ) [27] 1941.66666 a.u.^3 ( 287.72531 Ang^3 )<br>[28] new unit-cell volume = 1944.88562 a.u.^3 ( 288.20231 Ang^3 ) [28] 1943.48926 a.u.^3 ( 287.99539 Ang^3 )<br>[29] new unit-cell volume = 1949.01818 a.u.^3 ( 288.81469 Ang^3 ) [29] 1945.65177 a.u.^3 ( 288.31584 Ang^3 )<br>[30] new unit-cell volume = 1953.99704 a.u.^3 ( 289.55248 Ang^3 ) [30] 1950.94524 a.u.^3 ( 289.10025 Ang^3 )<br>[31] new unit-cell volume = 1962.17319 a.u.^3 ( 290.76406 Ang^3 ) [31] 1958.81209 a.u.^3 ( 290.26600 Ang^3 )<br>[32] new unit-cell volume = 1974.45089 a.u.^3 ( 292.58343 Ang^3 ) [32] 1970.67480 a.u.^3 ( 292.02387 Ang^3 )<br>[33] new unit-cell volume = 1992.92859 a.u.^3 ( 295.32154 Ang^3 ) [33] 1988.56058 a.u.^3 ( 294.67427 Ang^3 )<br>[34] new unit-cell volume = 2020.13868 a.u.^3 ( 299.35366 Ang^3 ) [34] 2015.10118 a.u.^3 ( 298.60718 Ang^3 )<br>[35] new unit-cell volume = 2032.08995 a.u.^3 ( 301.12466 Ang^3 ) [35] 2026.74222 a.u.^3 ( 300.33221 Ang^3 )<br>[36] new unit-cell volume = 2049.78113 a.u.^3 ( 303.74622 Ang^3 ) [36] 2043.98629 a.u.^3 ( 302.88751 Ang^3 )<br>[37] new unit-cell volume = 2076.66366 a.u.^3 ( 307.72980 Ang^3 ) [37] 2069.87449 a.u.^3 ( 306.72375 Ang^3 )<br>[38] new unit-cell volume = 2100.27547 a.u.^3 ( 311.22871 Ang^3 ) [38] 2108.37862 a.u.^3 ( 312.42947 Ang^3 )<br>[39] new unit-cell volume = 2098.38435 a.u.^3 ( 310.94848 Ang^3 ) [39] 2103.73265 a.u.^3 ( 311.74101 Ang^3 )<br>[40] new unit-cell volume = 2096.76071 a.u.^3 ( 310.70788 Ang^3 ) [40] 2103.09452 a.u.^3 ( 311.64645 Ang^3 )<br>[41] new unit-cell volume = 2093.53470 a.u.^3 ( 310.22983 Ang^3 ) [41] 2105.36802 a.u.^3 ( 311.98335 Ang^3 )<br>[42] new unit-cell volume = 2090.92157 a.u.^3 ( 309.84261 Ang^3 ) [42] 2109.06268 a.u.^3 ( 312.53084 Ang^3 )<br>[43] new unit-cell volume = 2088.04282 a.u.^3 ( 309.41602 Ang^3 ) [43] 2114.58893 a.u.^3 ( 313.34975 Ang^3 )<br>[44] new unit-cell volume = 2087.37088 a.u.^3 ( 309.31645 Ang^3 ) [44] 2123.60310 a.u.^3 ( 314.68551 Ang^3 )<br>[45] new unit-cell volume = 2089.06128 a.u.^3 ( 309.56694 Ang^3 ) [45] 2137.26799 a.u.^3 ( 316.71044 Ang^3 )<br>[46] new unit-cell volume = 2092.69424 a.u.^3 ( 310.10529 Ang^3 ) [46] 2132.82626 a.u.^3 ( 316.05224 Ang^3 )<br>[47] new unit-cell volume = 2098.38075 a.u.^3 ( 310.94794 Ang^3 ) [47] 2127.74869 a.u.^3 ( 315.29982 Ang^3 )<br>[48] new unit-cell volume = 2104.49475 a.u.^3 ( 311.85394 Ang^3 ) [48] 2124.00032 a.u.^3 ( 314.74437 Ang^3 )<br>[49] new unit-cell volume = 2100.70529 a.u.^3 ( 311.29240 Ang^3 ) [49] 2117.12346 a.u.^3 ( 313.72532 Ang^3 )<br>[50] new unit-cell volume = 2083.40173 a.u.^3 ( 308.72828 Ang^3 ) [50] 2105.73130 a.u.^3 ( 312.03718 Ang^3 )<br>[51] new unit-cell volume = 2077.05453 a.u.^3 ( 307.78772 Ang^3 ) [51] 2088.74510 a.u.^3 ( 309.52009 Ang^3 )<br>[52] new unit-cell volume = 2070.02859 a.u.^3 ( 306.74659 Ang^3 ) [52] 2088.85865 a.u.^3 ( 309.53691 Ang^3 )<br>[53] new unit-cell volume = 2066.04858 a.u.^3 ( 306.15681 Ang^3 ) [53] 2088.20078 a.u.^3 ( 309.43943 Ang^3 )<br>[54] new unit-cell volume = 2061.21037 a.u.^3 ( 305.43986 Ang^3 ) [54] 2085.25660 a.u.^3 ( 309.00314 Ang^3 )<br>[55] new unit-cell volume = 2058.58741 a.u.^3 ( 305.05118 Ang^3 ) [55] 2080.16617 a.u.^3 ( 308.24882 Ang^3 )<br>[56] new unit-cell volume = 2054.42953 a.u.^3 ( 304.43504 Ang^3 ) [56] 2074.14518 a.u.^3 ( 307.35660 Ang^3 )<br>[57] new unit-cell volume = 2054.24848 a.u.^3 ( 304.40821 Ang^3 ) [57] 2064.48193 a.u.^3 ( 305.92466 Ang^3 )<br>[58] new unit-cell volume = 2053.77333 a.u.^3 ( 304.33780 Ang^3 ) [58] 2051.00842 a.u.^3 ( 303.92809 Ang^3 )<br>[59] new unit-cell volume = 2054.07492 a.u.^3 ( 304.38250 Ang^3 ) [59] 2041.14648 a.u.^3 ( 302.46670 Ang^3 )<br>[60] new unit-cell volume = 2058.59233 a.u.^3 ( 305.05191 Ang^3 ) [60] 2038.54028 a.u.^3 ( 302.08050 Ang^3 )<br>[61] new unit-cell volume = 2058.36374 a.u.^3 ( 305.01803 Ang^3 ) [61] 2040.74343 a.u.^3 ( 302.40697 Ang^3 )<br>[62] new unit-cell volume = 2058.36374 a.u.^3 ( 305.01803 Ang^3 ) [62] 2045.70626 a.u.^3 ( 303.14239 Ang^3 )<br>[63] unit-cell volume = 2058.3637 (a.u.)^3 [63] 2045.70626 a.u.^3 ( 303.14239 Ang^3 )<br> [64] = 2045.7063 (a.u.)^3 <br><div class="gmail_extra"><br><br><br>And also:<br><br> pw.x 5.1.1 pw.x 4.3.2<br>[ 1] unit-cell volume = 1960.1695 (a.u.)^3 [ 1] = 1960.1695 (a.u.)^3 <br>[ 2] new unit-cell volume = 1959.31994 a.u.^3 ( 290.34126 Ang^3 ) [ 2] 1959.25962 a.u.^3 ( 290.33232 Ang^3 )<br>[ 3] new unit-cell volume = 1958.53703 a.u.^3 ( 290.22524 Ang^3 ) [ 3] 1958.24276 a.u.^3 ( 290.18164 Ang^3 )<br>[ 4] new unit-cell volume = 1957.26194 a.u.^3 ( 290.03629 Ang^3 ) [ 4] 1956.83874 a.u.^3 ( 289.97358 Ang^3 )<br>[ 5] new unit-cell volume = 1955.57715 a.u.^3 ( 289.78663 Ang^3 ) [ 5] 1954.97243 a.u.^3 ( 289.69702 Ang^3 )<br>[ 6] new unit-cell volume = 1953.25606 a.u.^3 ( 289.44268 Ang^3 ) [ 6] 1952.34070 a.u.^3 ( 289.30704 Ang^3 )<br>[ 7] new unit-cell volume = 1949.69460 a.u.^3 ( 288.91493 Ang^3 ) [ 7] 1949.10416 a.u.^3 ( 288.82743 Ang^3 )<br>[ 8] new unit-cell volume = 1947.54165 a.u.^3 ( 288.59589 Ang^3 ) [ 8] 1945.65216 a.u.^3 ( 288.31590 Ang^3 )<br>[ 9] new unit-cell volume = 1944.65689 a.u.^3 ( 288.16842 Ang^3 ) [ 9] 1941.13802 a.u.^3 ( 287.64697 Ang^3 )<br>[10] new unit-cell volume = 1940.96635 a.u.^3 ( 287.62153 Ang^3 ) [10] 1939.06064 a.u.^3 ( 287.33914 Ang^3 )<br>[11] new unit-cell volume = 1939.90715 a.u.^3 ( 287.46458 Ang^3 ) [11] 1938.65781 a.u.^3 ( 287.27944 Ang^3 )<br>[12] new unit-cell volume = 1939.26844 a.u.^3 ( 287.36993 Ang^3 ) [12] 1938.21336 a.u.^3 ( 287.21358 Ang^3 )<br>[13] new unit-cell volume = 1937.86399 a.u.^3 ( 287.16181 Ang^3 ) [13] 1936.17781 a.u.^3 ( 286.91195 Ang^3 )<br>[14] new unit-cell volume = 1936.35258 a.u.^3 ( 286.93784 Ang^3 ) [14] 1934.16215 a.u.^3 ( 286.61326 Ang^3 )<br>[15] new unit-cell volume = 1934.47381 a.u.^3 ( 286.65944 Ang^3 ) [15] 1932.10493 a.u.^3 ( 286.30841 Ang^3 )<br>[16] new unit-cell volume = 1932.63674 a.u.^3 ( 286.38721 Ang^3 ) [16] 1930.22378 a.u.^3 ( 286.02965 Ang^3 )<br>[17] new unit-cell volume = 1930.23334 a.u.^3 ( 286.03107 Ang^3 ) [17] 1927.83544 a.u.^3 ( 285.67574 Ang^3 )<br>[18] new unit-cell volume = 1926.68480 a.u.^3 ( 285.50523 Ang^3 ) [18] 1924.38618 a.u.^3 ( 285.16461 Ang^3 )<br>[19] new unit-cell volume = 1922.08253 a.u.^3 ( 284.82324 Ang^3 ) [19] 1920.03850 a.u.^3 ( 284.52035 Ang^3 )<br>[20] new unit-cell volume = 1918.60656 a.u.^3 ( 284.30816 Ang^3 ) [20] 1918.67621 a.u.^3 ( 284.31848 Ang^3 )<br>[21] new unit-cell volume = 1917.76107 a.u.^3 ( 284.18287 Ang^3 ) [21] 1917.87993 a.u.^3 ( 284.20048 Ang^3 )<br>[22] new unit-cell volume = 1917.99827 a.u.^3 ( 284.21802 Ang^3 ) [22] 1918.22644 a.u.^3 ( 284.25183 Ang^3 )<br>[23] new unit-cell volume = 1917.99827 a.u.^3 ( 284.21802 Ang^3 ) [23] 1918.22644 a.u.^3 ( 284.25183 Ang^3 )<br>[24] unit-cell volume = 1917.9983 (a.u.)^3 [24] = 1918.2264 (a.u.)^3<br><div class="gmail_signature"><div dir="ltr"><pre>------------------------------------------------------------
Prof. Carlo Nervi <a href="mailto:carlo.nervi@unito.it" target="_blank">carlo.nervi@unito.it</a> <a>Tel:+39</a> 0116707507/8
Fax: +39 0116707855 - Dipartimento di Chimica, via
P. Giuria 7, 10125 Torino, Italy. <a href="http://lem.ch.unito.it/" target="_blank">http://lem.ch.unito.it/</a><br></pre></div></div>
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