<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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