25 lines
1.0 KiB
Plaintext
25 lines
1.0 KiB
Plaintext
CONVERGENCY CRITERIA FULFILLED IN CYCLE 6
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energy change : actual value = -0.8210E-06 threshold = 0.1000E-05
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geom. gradient : actual value = 0.1557E-03 threshold = 0.1000E-02
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Job ended at Mo 4. Mai 13:55:31 CEST 2015
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on machine akhaberhauer
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by user sascha
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in directory /home/sascha/ownCloud/python/Gibbs/test
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job.start file had been created with details about the job type:
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Mo 4. Mai 13:52:50 CEST 2015
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jobex WAS CALLED AS: jobex
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AN OPTIMIZATION WITH MAX. 100 CYCLES WILL BE PERFORMED
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CONVERGENCY CRITERION FOR TOTAL SCF-ENERGY IS 10**(-6)
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CONVERGENCY CRITERION FOR MAXIMUM NORM OF SCF-ENERGY GRADIENT IS 10**(-3)
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CONVERGENCY CRITERION FOR MAXIMUM NORM OF BASIS SET GRADIENT IS 10**(-3)
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PROCEDURE WILL START WITH A dscf like STEP
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LOAD MODULES WILL BE TAKEN FROM DIRECTORY /opt/TURBOMOLE_6.6/bin/x86_64-unknown-linux-gnu_smp
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DSCF = /opt/TURBOMOLE_6.6/bin/x86_64-unknown-linux-gnu_smp/ridft
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GRAD = /opt/TURBOMOLE_6.6/bin/x86_64-unknown-linux-gnu_smp/rdgrad
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STATPT = /opt/TURBOMOLE_6.6/bin/x86_64-unknown-linux-gnu_smp/statpt
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