<div dir="ltr">This is a quite old post but I was wondering the same question and I also had some problems. I think I managed to have the cell read correctly but there are 2 things I do not know which I would like to check and understand few things: From /home/davide/source/cp2k/cp2k/src/subsys/cell_types.F SUBROUTINE parse_cell_line(input_line, cell_itimes, cell_time, h, vol) CHARACTER(LEN=*), INTENT(IN) :: input_line INTEGER, INTENT(OUT) :: cell_itimes REAL(KIND=dp), INTENT(OUT) :: cell_time REAL(KIND=dp), DIMENSION(3, 3), INTENT(OUT) :: h REAL(KIND=dp), INTENT(OUT) :: vol CHARACTER(len=*), PARAMETER :: routineN = 'parse_cell_line', & routineP = moduleN//':'//routineN INTEGER :: i, j READ (input_line, *) cell_itimes, cell_time, & h(1, 1), h(2, 1), h(3, 1), h(1, 2), h(2, 2), h(3, 2), h(1, 3), h(2, 3), h(3, 3), vol DO i = 1, 3 DO j = 1, 3 h(j, i) = cp_unit_to_cp2k(h(j, i), "angstrom") END DO END DO END SUBROUTINE parse_cell_line h is the matrix containing the cell information. my question are: 1) Am I reading the correct part of the code? :-) 2) what is cell_items? and cell_times? I put 2 integers just for having the input read correctly. I would like to know what is the meaning of those variables 3) I assumed vol stays for volume. Why is that required? The cell volume is calculated from the matrix h and reported correctly in the output. I put 2 fake values and it doesn't seem to change anything. Cheers Davide On Thursday, 22 January 2015 14:18:49 UTC+1, fed...@gmail.com wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><div dir="ltr"><div dir="ltr">I read in the CP2K manual that it is possible to read in the cell data from an external file ( <big><a href="http://cp2k.web.psi.ch/manual/cp2k-2_4-branch/CP2K_INPUT.html" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fcp2k.web.psi.ch%2Fmanual%2Fcp2k-2_4-branch%2FCP2K_INPUT.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHH37SP2r4TV3A5RSS7uOEtp6L-Tw';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fcp2k.web.psi.ch%2Fmanual%2Fcp2k-2_4-branch%2FCP2K_INPUT.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHH37SP2r4TV3A5RSS7uOEtp6L-Tw';return true;">CP2K_INPUT</a> / <a href="http://cp2k.web.psi.ch/manual/cp2k-2_4-branch/CP2K_INPUT/FORCE_EVAL.html" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fcp2k.web.psi.ch%2Fmanual%2Fcp2k-2_4-branch%2FCP2K_INPUT%2FFORCE_EVAL.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNECRNeKl5vYErJB8Qj1Lp7IJR3b4g';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fcp2k.web.psi.ch%2Fmanual%2Fcp2k-2_4-branch%2FCP2K_INPUT%2FFORCE_EVAL.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNECRNeKl5vYErJB8Qj1Lp7IJR3b4g';return true;">FORCE_EVAL</a> / <a href="http://cp2k.web.psi.ch/manual/cp2k-2_4-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS.html" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fcp2k.web.psi.ch%2Fmanual%2Fcp2k-2_4-branch%2FCP2K_INPUT%2FFORCE_EVAL%2FSUBSYS.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNF4qePNsgYSzAcnTP6kuy4z9QG3vg';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fcp2k.web.psi.ch%2Fmanual%2Fcp2k-2_4-branch%2FCP2K_INPUT%2FFORCE_EVAL%2FSUBSYS.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNF4qePNsgYSzAcnTP6kuy4z9QG3vg';return true;">SUBSYS</a> / <a href="http://cp2k.web.psi.ch/manual/cp2k-2_4-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL.html" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fcp2k.web.psi.ch%2Fmanual%2Fcp2k-2_4-branch%2FCP2K_INPUT%2FFORCE_EVAL%2FSUBSYS%2FCELL.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHkqJoJ2xT-dla2nbwdPrQx_MHQDQ';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fcp2k.web.psi.ch%2Fmanual%2Fcp2k-2_4-branch%2FCP2K_INPUT%2FFORCE_EVAL%2FSUBSYS%2FCELL.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHkqJoJ2xT-dla2nbwdPrQx_MHQDQ';return true;">CELL</a>/CELL_FILE_NAME)</big>, however I can't find any information on how this file has to look like and my tries were not successful so far. Does anybody know how this file should look like? Parsing seems to be done in line 843 of file ../src/cell_types.F using CP2K version 2.4.0</div></div></div></blockquote></div>