mirror of https://github.com/abinit/abinit.git
649 lines
32 KiB
Plaintext
649 lines
32 KiB
Plaintext
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.Version 9.11.0 of MRGDDB
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.(MPI version, prepared for a x86_64_linux_intel19.1 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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MRGDDB comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Wed 31 May 2023.
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- ( at 05h25 )
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Give name for output derivative database :
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teph4zpr_1_DDB
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Give short description of the derivative database :
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MgO phonons on 4x4x4 q-mesh
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Give number of input ddbs
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28
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Give name for derivative database number 1 :
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MgO_eph_zpr/flow_zpr_mgo/w1/t3/outdata/out_DDB
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Give name for derivative database number 2 :
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MgO_eph_zpr/flow_zpr_mgo/w1/t4/outdata/out_DDB
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Give name for derivative database number 3 :
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MgO_eph_zpr/flow_zpr_mgo/w1/t5/outdata/out_DDB
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Give name for derivative database number 4 :
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MgO_eph_zpr/flow_zpr_mgo/w1/t6/outdata/out_DDB
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Give name for derivative database number 5 :
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MgO_eph_zpr/flow_zpr_mgo/w1/t7/outdata/out_DDB
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Give name for derivative database number 6 :
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MgO_eph_zpr/flow_zpr_mgo/w1/t8/outdata/out_DDB
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Give name for derivative database number 7 :
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MgO_eph_zpr/flow_zpr_mgo/w1/t9/outdata/out_DDB
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Give name for derivative database number 8 :
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MgO_eph_zpr/flow_zpr_mgo/w1/t10/outdata/out_DDB
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Give name for derivative database number 9 :
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MgO_eph_zpr/flow_zpr_mgo/w1/t11/outdata/out_DDB
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Give name for derivative database number 10 :
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MgO_eph_zpr/flow_zpr_mgo/w1/t12/outdata/out_DDB
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Give name for derivative database number 11 :
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MgO_eph_zpr/flow_zpr_mgo/w1/t13/outdata/out_DDB
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Give name for derivative database number 12 :
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MgO_eph_zpr/flow_zpr_mgo/w1/t14/outdata/out_DDB
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Give name for derivative database number 13 :
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MgO_eph_zpr/flow_zpr_mgo/w1/t15/outdata/out_DDB
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Give name for derivative database number 14 :
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MgO_eph_zpr/flow_zpr_mgo/w1/t16/outdata/out_DDB
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Give name for derivative database number 15 :
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MgO_eph_zpr/flow_zpr_mgo/w1/t17/outdata/out_DDB
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Give name for derivative database number 16 :
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MgO_eph_zpr/flow_zpr_mgo/w1/t18/outdata/out_DDB
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Give name for derivative database number 17 :
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MgO_eph_zpr/flow_zpr_mgo/w1/t19/outdata/out_DDB
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Give name for derivative database number 18 :
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MgO_eph_zpr/flow_zpr_mgo/w1/t20/outdata/out_DDB
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Give name for derivative database number 19 :
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MgO_eph_zpr/flow_zpr_mgo/w1/t21/outdata/out_DDB
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Give name for derivative database number 20 :
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MgO_eph_zpr/flow_zpr_mgo/w1/t22/outdata/out_DDB
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Give name for derivative database number 21 :
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MgO_eph_zpr/flow_zpr_mgo/w1/t23/outdata/out_DDB
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Give name for derivative database number 22 :
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MgO_eph_zpr/flow_zpr_mgo/w1/t24/outdata/out_DDB
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Give name for derivative database number 23 :
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MgO_eph_zpr/flow_zpr_mgo/w1/t25/outdata/out_DDB
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Give name for derivative database number 24 :
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MgO_eph_zpr/flow_zpr_mgo/w1/t26/outdata/out_DDB
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Give name for derivative database number 25 :
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MgO_eph_zpr/flow_zpr_mgo/w1/t27/outdata/out_DDB
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Give name for derivative database number 26 :
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MgO_eph_zpr/flow_zpr_mgo/w1/t28/outdata/out_DDB
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Give name for derivative database number 27 :
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MgO_eph_zpr/flow_zpr_mgo/w1/t29/outdata/out_DDB
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Give name for derivative database number 28 :
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MgO_eph_zpr/flow_zpr_mgo/w1/t30/outdata/out_DDB
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merge_ddb: Reading all headers.
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Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t3/outdata/out_DDB
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Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t4/outdata/out_DDB
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Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t5/outdata/out_DDB
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Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t6/outdata/out_DDB
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Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t7/outdata/out_DDB
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Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t8/outdata/out_DDB
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Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t9/outdata/out_DDB
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Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t10/outdata/out_DDB
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Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t11/outdata/out_DDB
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Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t12/outdata/out_DDB
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Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t13/outdata/out_DDB
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Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t14/outdata/out_DDB
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Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t15/outdata/out_DDB
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Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t16/outdata/out_DDB
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Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t17/outdata/out_DDB
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Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t18/outdata/out_DDB
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Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t19/outdata/out_DDB
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Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t20/outdata/out_DDB
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Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t21/outdata/out_DDB
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Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t22/outdata/out_DDB
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Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t23/outdata/out_DDB
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Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t24/outdata/out_DDB
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Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t25/outdata/out_DDB
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Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t26/outdata/out_DDB
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Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t27/outdata/out_DDB
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Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t28/outdata/out_DDB
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Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t29/outdata/out_DDB
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Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t30/outdata/out_DDB
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Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t3/outdata/out_DDB
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read the input derivative database number 1
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Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t3/outdata/out_DDB
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compare the current and input DDB information
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==== Info on the Cryst% object ====
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 0.0000000 4.0182362 4.0182362 G(1)= -0.1244327 0.1244327 0.1244327
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R(2)= 4.0182362 0.0000000 4.0182362 G(2)= 0.1244327 -0.1244327 0.1244327
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R(3)= 4.0182362 4.0182362 0.0000000 G(3)= 0.1244327 0.1244327 -0.1244327
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Unit cell volume ucvol= 1.2975866E+02 bohr^3
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Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
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Time-reversal symmetry is present
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Reduced atomic positions [iatom, xred, symbol]:
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1) 0.0000000 0.0000000 0.0000000 Mg
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2) 0.5000000 0.5000000 0.5000000 O
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DDB file with 1 blocks has been read.
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add block # 1 from file MgO_eph_zpr/flow_zpr_mgo/w1/t3/outdata/out_DDB
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read the input derivative database number 2
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Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t4/outdata/out_DDB
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compare the current and input DDB information
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==== Info on the Cryst% object ====
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 0.0000000 4.0182362 4.0182362 G(1)= -0.1244327 0.1244327 0.1244327
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R(2)= 4.0182362 0.0000000 4.0182362 G(2)= 0.1244327 -0.1244327 0.1244327
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R(3)= 4.0182362 4.0182362 0.0000000 G(3)= 0.1244327 0.1244327 -0.1244327
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Unit cell volume ucvol= 1.2975866E+02 bohr^3
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Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
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Time-reversal symmetry is present
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Reduced atomic positions [iatom, xred, symbol]:
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1) 0.0000000 0.0000000 0.0000000 Mg
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2) 0.5000000 0.5000000 0.5000000 O
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DDB file with 1 blocks has been read.
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merge block # 1 from file MgO_eph_zpr/flow_zpr_mgo/w1/t4/outdata/out_DDB
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read the input derivative database number 3
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Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t5/outdata/out_DDB
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compare the current and input DDB information
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==== Info on the Cryst% object ====
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 0.0000000 4.0182362 4.0182362 G(1)= -0.1244327 0.1244327 0.1244327
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R(2)= 4.0182362 0.0000000 4.0182362 G(2)= 0.1244327 -0.1244327 0.1244327
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R(3)= 4.0182362 4.0182362 0.0000000 G(3)= 0.1244327 0.1244327 -0.1244327
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Unit cell volume ucvol= 1.2975866E+02 bohr^3
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Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
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Time-reversal symmetry is present
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Reduced atomic positions [iatom, xred, symbol]:
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1) 0.0000000 0.0000000 0.0000000 Mg
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2) 0.5000000 0.5000000 0.5000000 O
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DDB file with 1 blocks has been read.
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add block # 1 from file MgO_eph_zpr/flow_zpr_mgo/w1/t5/outdata/out_DDB
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read the input derivative database number 4
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Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t6/outdata/out_DDB
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compare the current and input DDB information
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==== Info on the Cryst% object ====
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 0.0000000 4.0182362 4.0182362 G(1)= -0.1244327 0.1244327 0.1244327
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R(2)= 4.0182362 0.0000000 4.0182362 G(2)= 0.1244327 -0.1244327 0.1244327
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R(3)= 4.0182362 4.0182362 0.0000000 G(3)= 0.1244327 0.1244327 -0.1244327
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Unit cell volume ucvol= 1.2975866E+02 bohr^3
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Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
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Time-reversal symmetry is present
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Reduced atomic positions [iatom, xred, symbol]:
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1) 0.0000000 0.0000000 0.0000000 Mg
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2) 0.5000000 0.5000000 0.5000000 O
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DDB file with 1 blocks has been read.
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merge block # 1 from file MgO_eph_zpr/flow_zpr_mgo/w1/t6/outdata/out_DDB
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read the input derivative database number 5
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Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t7/outdata/out_DDB
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compare the current and input DDB information
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==== Info on the Cryst% object ====
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 0.0000000 4.0182362 4.0182362 G(1)= -0.1244327 0.1244327 0.1244327
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R(2)= 4.0182362 0.0000000 4.0182362 G(2)= 0.1244327 -0.1244327 0.1244327
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R(3)= 4.0182362 4.0182362 0.0000000 G(3)= 0.1244327 0.1244327 -0.1244327
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Unit cell volume ucvol= 1.2975866E+02 bohr^3
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Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
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Time-reversal symmetry is present
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Reduced atomic positions [iatom, xred, symbol]:
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1) 0.0000000 0.0000000 0.0000000 Mg
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2) 0.5000000 0.5000000 0.5000000 O
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DDB file with 1 blocks has been read.
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merge block # 1 from file MgO_eph_zpr/flow_zpr_mgo/w1/t7/outdata/out_DDB
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read the input derivative database number 6
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Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t8/outdata/out_DDB
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compare the current and input DDB information
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==== Info on the Cryst% object ====
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 0.0000000 4.0182362 4.0182362 G(1)= -0.1244327 0.1244327 0.1244327
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R(2)= 4.0182362 0.0000000 4.0182362 G(2)= 0.1244327 -0.1244327 0.1244327
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R(3)= 4.0182362 4.0182362 0.0000000 G(3)= 0.1244327 0.1244327 -0.1244327
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Unit cell volume ucvol= 1.2975866E+02 bohr^3
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Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
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Time-reversal symmetry is present
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Reduced atomic positions [iatom, xred, symbol]:
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1) 0.0000000 0.0000000 0.0000000 Mg
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2) 0.5000000 0.5000000 0.5000000 O
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DDB file with 1 blocks has been read.
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merge block # 1 from file MgO_eph_zpr/flow_zpr_mgo/w1/t8/outdata/out_DDB
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read the input derivative database number 7
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Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t9/outdata/out_DDB
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compare the current and input DDB information
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==== Info on the Cryst% object ====
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 0.0000000 4.0182362 4.0182362 G(1)= -0.1244327 0.1244327 0.1244327
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R(2)= 4.0182362 0.0000000 4.0182362 G(2)= 0.1244327 -0.1244327 0.1244327
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R(3)= 4.0182362 4.0182362 0.0000000 G(3)= 0.1244327 0.1244327 -0.1244327
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Unit cell volume ucvol= 1.2975866E+02 bohr^3
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Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
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Time-reversal symmetry is present
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Reduced atomic positions [iatom, xred, symbol]:
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1) 0.0000000 0.0000000 0.0000000 Mg
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2) 0.5000000 0.5000000 0.5000000 O
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DDB file with 1 blocks has been read.
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add block # 1 from file MgO_eph_zpr/flow_zpr_mgo/w1/t9/outdata/out_DDB
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read the input derivative database number 8
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Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t10/outdata/out_DDB
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compare the current and input DDB information
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==== Info on the Cryst% object ====
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 0.0000000 4.0182362 4.0182362 G(1)= -0.1244327 0.1244327 0.1244327
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R(2)= 4.0182362 0.0000000 4.0182362 G(2)= 0.1244327 -0.1244327 0.1244327
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R(3)= 4.0182362 4.0182362 0.0000000 G(3)= 0.1244327 0.1244327 -0.1244327
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Unit cell volume ucvol= 1.2975866E+02 bohr^3
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Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
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Time-reversal symmetry is present
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Reduced atomic positions [iatom, xred, symbol]:
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1) 0.0000000 0.0000000 0.0000000 Mg
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2) 0.5000000 0.5000000 0.5000000 O
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DDB file with 1 blocks has been read.
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merge block # 1 from file MgO_eph_zpr/flow_zpr_mgo/w1/t10/outdata/out_DDB
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read the input derivative database number 9
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Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t11/outdata/out_DDB
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compare the current and input DDB information
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==== Info on the Cryst% object ====
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 0.0000000 4.0182362 4.0182362 G(1)= -0.1244327 0.1244327 0.1244327
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R(2)= 4.0182362 0.0000000 4.0182362 G(2)= 0.1244327 -0.1244327 0.1244327
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R(3)= 4.0182362 4.0182362 0.0000000 G(3)= 0.1244327 0.1244327 -0.1244327
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Unit cell volume ucvol= 1.2975866E+02 bohr^3
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Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
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Time-reversal symmetry is present
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Reduced atomic positions [iatom, xred, symbol]:
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1) 0.0000000 0.0000000 0.0000000 Mg
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2) 0.5000000 0.5000000 0.5000000 O
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DDB file with 1 blocks has been read.
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merge block # 1 from file MgO_eph_zpr/flow_zpr_mgo/w1/t11/outdata/out_DDB
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read the input derivative database number 10
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Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t12/outdata/out_DDB
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compare the current and input DDB information
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==== Info on the Cryst% object ====
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 0.0000000 4.0182362 4.0182362 G(1)= -0.1244327 0.1244327 0.1244327
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R(2)= 4.0182362 0.0000000 4.0182362 G(2)= 0.1244327 -0.1244327 0.1244327
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R(3)= 4.0182362 4.0182362 0.0000000 G(3)= 0.1244327 0.1244327 -0.1244327
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Unit cell volume ucvol= 1.2975866E+02 bohr^3
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Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
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Time-reversal symmetry is present
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Reduced atomic positions [iatom, xred, symbol]:
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1) 0.0000000 0.0000000 0.0000000 Mg
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2) 0.5000000 0.5000000 0.5000000 O
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DDB file with 1 blocks has been read.
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merge block # 1 from file MgO_eph_zpr/flow_zpr_mgo/w1/t12/outdata/out_DDB
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read the input derivative database number 11
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Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t13/outdata/out_DDB
|
|
compare the current and input DDB information
|
|
|
|
==== Info on the Cryst% object ====
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 4.0182362 4.0182362 G(1)= -0.1244327 0.1244327 0.1244327
|
|
R(2)= 4.0182362 0.0000000 4.0182362 G(2)= 0.1244327 -0.1244327 0.1244327
|
|
R(3)= 4.0182362 4.0182362 0.0000000 G(3)= 0.1244327 0.1244327 -0.1244327
|
|
Unit cell volume ucvol= 1.2975866E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
Time-reversal symmetry is present
|
|
Reduced atomic positions [iatom, xred, symbol]:
|
|
1) 0.0000000 0.0000000 0.0000000 Mg
|
|
2) 0.5000000 0.5000000 0.5000000 O
|
|
|
|
DDB file with 1 blocks has been read.
|
|
add block # 1 from file MgO_eph_zpr/flow_zpr_mgo/w1/t13/outdata/out_DDB
|
|
|
|
read the input derivative database number 12
|
|
Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t14/outdata/out_DDB
|
|
compare the current and input DDB information
|
|
|
|
==== Info on the Cryst% object ====
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 4.0182362 4.0182362 G(1)= -0.1244327 0.1244327 0.1244327
|
|
R(2)= 4.0182362 0.0000000 4.0182362 G(2)= 0.1244327 -0.1244327 0.1244327
|
|
R(3)= 4.0182362 4.0182362 0.0000000 G(3)= 0.1244327 0.1244327 -0.1244327
|
|
Unit cell volume ucvol= 1.2975866E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
Time-reversal symmetry is present
|
|
Reduced atomic positions [iatom, xred, symbol]:
|
|
1) 0.0000000 0.0000000 0.0000000 Mg
|
|
2) 0.5000000 0.5000000 0.5000000 O
|
|
|
|
DDB file with 1 blocks has been read.
|
|
merge block # 1 from file MgO_eph_zpr/flow_zpr_mgo/w1/t14/outdata/out_DDB
|
|
|
|
read the input derivative database number 13
|
|
Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t15/outdata/out_DDB
|
|
compare the current and input DDB information
|
|
|
|
==== Info on the Cryst% object ====
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 4.0182362 4.0182362 G(1)= -0.1244327 0.1244327 0.1244327
|
|
R(2)= 4.0182362 0.0000000 4.0182362 G(2)= 0.1244327 -0.1244327 0.1244327
|
|
R(3)= 4.0182362 4.0182362 0.0000000 G(3)= 0.1244327 0.1244327 -0.1244327
|
|
Unit cell volume ucvol= 1.2975866E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
Time-reversal symmetry is present
|
|
Reduced atomic positions [iatom, xred, symbol]:
|
|
1) 0.0000000 0.0000000 0.0000000 Mg
|
|
2) 0.5000000 0.5000000 0.5000000 O
|
|
|
|
DDB file with 1 blocks has been read.
|
|
add block # 1 from file MgO_eph_zpr/flow_zpr_mgo/w1/t15/outdata/out_DDB
|
|
|
|
read the input derivative database number 14
|
|
Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t16/outdata/out_DDB
|
|
compare the current and input DDB information
|
|
|
|
==== Info on the Cryst% object ====
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 4.0182362 4.0182362 G(1)= -0.1244327 0.1244327 0.1244327
|
|
R(2)= 4.0182362 0.0000000 4.0182362 G(2)= 0.1244327 -0.1244327 0.1244327
|
|
R(3)= 4.0182362 4.0182362 0.0000000 G(3)= 0.1244327 0.1244327 -0.1244327
|
|
Unit cell volume ucvol= 1.2975866E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
Time-reversal symmetry is present
|
|
Reduced atomic positions [iatom, xred, symbol]:
|
|
1) 0.0000000 0.0000000 0.0000000 Mg
|
|
2) 0.5000000 0.5000000 0.5000000 O
|
|
|
|
DDB file with 1 blocks has been read.
|
|
merge block # 1 from file MgO_eph_zpr/flow_zpr_mgo/w1/t16/outdata/out_DDB
|
|
|
|
read the input derivative database number 15
|
|
Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t17/outdata/out_DDB
|
|
compare the current and input DDB information
|
|
|
|
==== Info on the Cryst% object ====
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 4.0182362 4.0182362 G(1)= -0.1244327 0.1244327 0.1244327
|
|
R(2)= 4.0182362 0.0000000 4.0182362 G(2)= 0.1244327 -0.1244327 0.1244327
|
|
R(3)= 4.0182362 4.0182362 0.0000000 G(3)= 0.1244327 0.1244327 -0.1244327
|
|
Unit cell volume ucvol= 1.2975866E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
Time-reversal symmetry is present
|
|
Reduced atomic positions [iatom, xred, symbol]:
|
|
1) 0.0000000 0.0000000 0.0000000 Mg
|
|
2) 0.5000000 0.5000000 0.5000000 O
|
|
|
|
DDB file with 1 blocks has been read.
|
|
merge block # 1 from file MgO_eph_zpr/flow_zpr_mgo/w1/t17/outdata/out_DDB
|
|
|
|
read the input derivative database number 16
|
|
Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t18/outdata/out_DDB
|
|
compare the current and input DDB information
|
|
|
|
==== Info on the Cryst% object ====
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 4.0182362 4.0182362 G(1)= -0.1244327 0.1244327 0.1244327
|
|
R(2)= 4.0182362 0.0000000 4.0182362 G(2)= 0.1244327 -0.1244327 0.1244327
|
|
R(3)= 4.0182362 4.0182362 0.0000000 G(3)= 0.1244327 0.1244327 -0.1244327
|
|
Unit cell volume ucvol= 1.2975866E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
Time-reversal symmetry is present
|
|
Reduced atomic positions [iatom, xred, symbol]:
|
|
1) 0.0000000 0.0000000 0.0000000 Mg
|
|
2) 0.5000000 0.5000000 0.5000000 O
|
|
|
|
DDB file with 1 blocks has been read.
|
|
merge block # 1 from file MgO_eph_zpr/flow_zpr_mgo/w1/t18/outdata/out_DDB
|
|
|
|
read the input derivative database number 17
|
|
Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t19/outdata/out_DDB
|
|
compare the current and input DDB information
|
|
|
|
==== Info on the Cryst% object ====
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 4.0182362 4.0182362 G(1)= -0.1244327 0.1244327 0.1244327
|
|
R(2)= 4.0182362 0.0000000 4.0182362 G(2)= 0.1244327 -0.1244327 0.1244327
|
|
R(3)= 4.0182362 4.0182362 0.0000000 G(3)= 0.1244327 0.1244327 -0.1244327
|
|
Unit cell volume ucvol= 1.2975866E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
Time-reversal symmetry is present
|
|
Reduced atomic positions [iatom, xred, symbol]:
|
|
1) 0.0000000 0.0000000 0.0000000 Mg
|
|
2) 0.5000000 0.5000000 0.5000000 O
|
|
|
|
DDB file with 1 blocks has been read.
|
|
merge block # 1 from file MgO_eph_zpr/flow_zpr_mgo/w1/t19/outdata/out_DDB
|
|
|
|
read the input derivative database number 18
|
|
Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t20/outdata/out_DDB
|
|
compare the current and input DDB information
|
|
|
|
==== Info on the Cryst% object ====
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 4.0182362 4.0182362 G(1)= -0.1244327 0.1244327 0.1244327
|
|
R(2)= 4.0182362 0.0000000 4.0182362 G(2)= 0.1244327 -0.1244327 0.1244327
|
|
R(3)= 4.0182362 4.0182362 0.0000000 G(3)= 0.1244327 0.1244327 -0.1244327
|
|
Unit cell volume ucvol= 1.2975866E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
Time-reversal symmetry is present
|
|
Reduced atomic positions [iatom, xred, symbol]:
|
|
1) 0.0000000 0.0000000 0.0000000 Mg
|
|
2) 0.5000000 0.5000000 0.5000000 O
|
|
|
|
DDB file with 1 blocks has been read.
|
|
merge block # 1 from file MgO_eph_zpr/flow_zpr_mgo/w1/t20/outdata/out_DDB
|
|
|
|
read the input derivative database number 19
|
|
Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t21/outdata/out_DDB
|
|
compare the current and input DDB information
|
|
|
|
==== Info on the Cryst% object ====
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 4.0182362 4.0182362 G(1)= -0.1244327 0.1244327 0.1244327
|
|
R(2)= 4.0182362 0.0000000 4.0182362 G(2)= 0.1244327 -0.1244327 0.1244327
|
|
R(3)= 4.0182362 4.0182362 0.0000000 G(3)= 0.1244327 0.1244327 -0.1244327
|
|
Unit cell volume ucvol= 1.2975866E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
Time-reversal symmetry is present
|
|
Reduced atomic positions [iatom, xred, symbol]:
|
|
1) 0.0000000 0.0000000 0.0000000 Mg
|
|
2) 0.5000000 0.5000000 0.5000000 O
|
|
|
|
DDB file with 1 blocks has been read.
|
|
add block # 1 from file MgO_eph_zpr/flow_zpr_mgo/w1/t21/outdata/out_DDB
|
|
|
|
read the input derivative database number 20
|
|
Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t22/outdata/out_DDB
|
|
compare the current and input DDB information
|
|
|
|
==== Info on the Cryst% object ====
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 4.0182362 4.0182362 G(1)= -0.1244327 0.1244327 0.1244327
|
|
R(2)= 4.0182362 0.0000000 4.0182362 G(2)= 0.1244327 -0.1244327 0.1244327
|
|
R(3)= 4.0182362 4.0182362 0.0000000 G(3)= 0.1244327 0.1244327 -0.1244327
|
|
Unit cell volume ucvol= 1.2975866E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
Time-reversal symmetry is present
|
|
Reduced atomic positions [iatom, xred, symbol]:
|
|
1) 0.0000000 0.0000000 0.0000000 Mg
|
|
2) 0.5000000 0.5000000 0.5000000 O
|
|
|
|
DDB file with 1 blocks has been read.
|
|
merge block # 1 from file MgO_eph_zpr/flow_zpr_mgo/w1/t22/outdata/out_DDB
|
|
|
|
read the input derivative database number 21
|
|
Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t23/outdata/out_DDB
|
|
compare the current and input DDB information
|
|
|
|
==== Info on the Cryst% object ====
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 4.0182362 4.0182362 G(1)= -0.1244327 0.1244327 0.1244327
|
|
R(2)= 4.0182362 0.0000000 4.0182362 G(2)= 0.1244327 -0.1244327 0.1244327
|
|
R(3)= 4.0182362 4.0182362 0.0000000 G(3)= 0.1244327 0.1244327 -0.1244327
|
|
Unit cell volume ucvol= 1.2975866E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
Time-reversal symmetry is present
|
|
Reduced atomic positions [iatom, xred, symbol]:
|
|
1) 0.0000000 0.0000000 0.0000000 Mg
|
|
2) 0.5000000 0.5000000 0.5000000 O
|
|
|
|
DDB file with 1 blocks has been read.
|
|
merge block # 1 from file MgO_eph_zpr/flow_zpr_mgo/w1/t23/outdata/out_DDB
|
|
|
|
read the input derivative database number 22
|
|
Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t24/outdata/out_DDB
|
|
compare the current and input DDB information
|
|
|
|
==== Info on the Cryst% object ====
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 4.0182362 4.0182362 G(1)= -0.1244327 0.1244327 0.1244327
|
|
R(2)= 4.0182362 0.0000000 4.0182362 G(2)= 0.1244327 -0.1244327 0.1244327
|
|
R(3)= 4.0182362 4.0182362 0.0000000 G(3)= 0.1244327 0.1244327 -0.1244327
|
|
Unit cell volume ucvol= 1.2975866E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
Time-reversal symmetry is present
|
|
Reduced atomic positions [iatom, xred, symbol]:
|
|
1) 0.0000000 0.0000000 0.0000000 Mg
|
|
2) 0.5000000 0.5000000 0.5000000 O
|
|
|
|
DDB file with 1 blocks has been read.
|
|
merge block # 1 from file MgO_eph_zpr/flow_zpr_mgo/w1/t24/outdata/out_DDB
|
|
|
|
read the input derivative database number 23
|
|
Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t25/outdata/out_DDB
|
|
compare the current and input DDB information
|
|
|
|
==== Info on the Cryst% object ====
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 4.0182362 4.0182362 G(1)= -0.1244327 0.1244327 0.1244327
|
|
R(2)= 4.0182362 0.0000000 4.0182362 G(2)= 0.1244327 -0.1244327 0.1244327
|
|
R(3)= 4.0182362 4.0182362 0.0000000 G(3)= 0.1244327 0.1244327 -0.1244327
|
|
Unit cell volume ucvol= 1.2975866E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
Time-reversal symmetry is present
|
|
Reduced atomic positions [iatom, xred, symbol]:
|
|
1) 0.0000000 0.0000000 0.0000000 Mg
|
|
2) 0.5000000 0.5000000 0.5000000 O
|
|
|
|
DDB file with 1 blocks has been read.
|
|
add block # 1 from file MgO_eph_zpr/flow_zpr_mgo/w1/t25/outdata/out_DDB
|
|
|
|
read the input derivative database number 24
|
|
Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t26/outdata/out_DDB
|
|
compare the current and input DDB information
|
|
|
|
==== Info on the Cryst% object ====
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 4.0182362 4.0182362 G(1)= -0.1244327 0.1244327 0.1244327
|
|
R(2)= 4.0182362 0.0000000 4.0182362 G(2)= 0.1244327 -0.1244327 0.1244327
|
|
R(3)= 4.0182362 4.0182362 0.0000000 G(3)= 0.1244327 0.1244327 -0.1244327
|
|
Unit cell volume ucvol= 1.2975866E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
Time-reversal symmetry is present
|
|
Reduced atomic positions [iatom, xred, symbol]:
|
|
1) 0.0000000 0.0000000 0.0000000 Mg
|
|
2) 0.5000000 0.5000000 0.5000000 O
|
|
|
|
DDB file with 1 blocks has been read.
|
|
merge block # 1 from file MgO_eph_zpr/flow_zpr_mgo/w1/t26/outdata/out_DDB
|
|
|
|
read the input derivative database number 25
|
|
Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t27/outdata/out_DDB
|
|
compare the current and input DDB information
|
|
|
|
==== Info on the Cryst% object ====
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 4.0182362 4.0182362 G(1)= -0.1244327 0.1244327 0.1244327
|
|
R(2)= 4.0182362 0.0000000 4.0182362 G(2)= 0.1244327 -0.1244327 0.1244327
|
|
R(3)= 4.0182362 4.0182362 0.0000000 G(3)= 0.1244327 0.1244327 -0.1244327
|
|
Unit cell volume ucvol= 1.2975866E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
Time-reversal symmetry is present
|
|
Reduced atomic positions [iatom, xred, symbol]:
|
|
1) 0.0000000 0.0000000 0.0000000 Mg
|
|
2) 0.5000000 0.5000000 0.5000000 O
|
|
|
|
DDB file with 1 blocks has been read.
|
|
add block # 1 from file MgO_eph_zpr/flow_zpr_mgo/w1/t27/outdata/out_DDB
|
|
|
|
read the input derivative database number 26
|
|
Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t28/outdata/out_DDB
|
|
compare the current and input DDB information
|
|
|
|
==== Info on the Cryst% object ====
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 4.0182362 4.0182362 G(1)= -0.1244327 0.1244327 0.1244327
|
|
R(2)= 4.0182362 0.0000000 4.0182362 G(2)= 0.1244327 -0.1244327 0.1244327
|
|
R(3)= 4.0182362 4.0182362 0.0000000 G(3)= 0.1244327 0.1244327 -0.1244327
|
|
Unit cell volume ucvol= 1.2975866E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
Time-reversal symmetry is present
|
|
Reduced atomic positions [iatom, xred, symbol]:
|
|
1) 0.0000000 0.0000000 0.0000000 Mg
|
|
2) 0.5000000 0.5000000 0.5000000 O
|
|
|
|
DDB file with 1 blocks has been read.
|
|
merge block # 1 from file MgO_eph_zpr/flow_zpr_mgo/w1/t28/outdata/out_DDB
|
|
|
|
read the input derivative database number 27
|
|
Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t29/outdata/out_DDB
|
|
compare the current and input DDB information
|
|
|
|
==== Info on the Cryst% object ====
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 4.0182362 4.0182362 G(1)= -0.1244327 0.1244327 0.1244327
|
|
R(2)= 4.0182362 0.0000000 4.0182362 G(2)= 0.1244327 -0.1244327 0.1244327
|
|
R(3)= 4.0182362 4.0182362 0.0000000 G(3)= 0.1244327 0.1244327 -0.1244327
|
|
Unit cell volume ucvol= 1.2975866E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
Time-reversal symmetry is present
|
|
Reduced atomic positions [iatom, xred, symbol]:
|
|
1) 0.0000000 0.0000000 0.0000000 Mg
|
|
2) 0.5000000 0.5000000 0.5000000 O
|
|
|
|
DDB file with 1 blocks has been read.
|
|
merge block # 1 from file MgO_eph_zpr/flow_zpr_mgo/w1/t29/outdata/out_DDB
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read the input derivative database number 28
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Opening DDB file: MgO_eph_zpr/flow_zpr_mgo/w1/t30/outdata/out_DDB
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compare the current and input DDB information
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==== Info on the Cryst% object ====
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 0.0000000 4.0182362 4.0182362 G(1)= -0.1244327 0.1244327 0.1244327
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R(2)= 4.0182362 0.0000000 4.0182362 G(2)= 0.1244327 -0.1244327 0.1244327
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R(3)= 4.0182362 4.0182362 0.0000000 G(3)= 0.1244327 0.1244327 -0.1244327
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Unit cell volume ucvol= 1.2975866E+02 bohr^3
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Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
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Time-reversal symmetry is present
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Reduced atomic positions [iatom, xred, symbol]:
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1) 0.0000000 0.0000000 0.0000000 Mg
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2) 0.5000000 0.5000000 0.5000000 O
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DDB file with 1 blocks has been read.
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merge block # 1 from file MgO_eph_zpr/flow_zpr_mgo/w1/t30/outdata/out_DDB
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Final DDB has 8 blocks.
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-
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- Proc. 0 individual time (sec): cpu= 0.0 wall= 0.3
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+mrgddb : the run completed successfully
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