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latte.dorbitals.out
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# # LATTE started at : 12: 4 on 6/ 8/2018
# WARNING: variable VERBOSE= is missing. I will use a default value instead ...
# WARNING: variable MIXER= is missing. I will use a default value instead ...
# WARNING: variable RESTARTLIB= is missing. I will use a default value instead ...
# WARNING: variable FREEZE= is missing. I will use a default value instead ...
# WARNING: variable LIBINIT= is missing. I will use a default value instead ...
############### PARAMETERS USED FOR THIS RUN ################
# CONTROL{
# xControl= 1
# DEBUGON= 0
# FERMIM= 6
# CGORLIB= 1
# NORECS= 1
# ENTROPYKIND= 1
# PPOTON= 1
# VDWON= 0
# SPINON= 0
# ELECTRO= 1
# ELECMETH= 0
# MAXSCF= 500
# MINSP2ITER= 22
# FULLQCONV= 0
# QITER= 0
# ORDERNMOL= 0
# SPARSEON= 0
# THRESHOLDON= 1
# FILLINSTOP= 100
# BLKSZ= 4
# MSPARSE= 3000
# LCNON= 0
# LCNITER= 4
# RELAX= 1
# MAXITER= 100
# MDON= 0
# PBCON= 0
# RESTART= 0
# CHARGE= 0
# XBO= 1
# XBODISON= 1
# XBODISORDER= 5
# NGPU= 2
# KON= 0
# COMPFORCE= 1
# DOSFIT= 0
# INTS2FIT= 1
# NFITSTEP= 5000
# QFIT= 0
# PPFITON= 0
# ALLFITON= 0
# PPSTEP= 500
# BISTEP= 500
# PP2FIT= 2
# BINT2FIT= 6
# PPNMOL= 10
# PPNGEOM= 200
# PARREP= 0
# VERBOSE= 1
# MIXER= 0
# RESTARTLIB= 0
# FREEZE= 0
# CGTOL= 9.9999999999999995E-007
# KBT= 0.20000000000000001
# SPINTOL= 1.0000000000000000E-004
# ELEC_ETOL= 1.0000000000000000E-003
# ELEC_QTOL= 1.0000000000000000E-004
# COULACC= 9.9999999999999995E-007
# COULCUT= -500.00000000000000
# COULR1= 500.00000000000000
# BREAKTOL= 9.9999999999999998E-013
# QMIX= 0.25000000000000000
# SPINMIX= 0.25000000000000000
# MDMIX= 0.25000000000000000
# NUMTHRESH= 9.9999999999999995E-007
# CHTOL= 1.0000000000000000E-002
# SKIN= 1.0000000000000000
# RLXFTOL= 1.0000000000000001E-005
# BETA= 1000.0000000000000
# MCSIGMA= 0.20000000000000001
# PPBETA= 1000.0000000000000
# PPSIGMA= 1.0000000000000000E-002
# ER= 1.0000000000000000
# JobName=MyJob
# BASISTYPE=NONORTHO
# SP2CONV=REL
# RELAXTYPE=SD
# PARAMPATH=TiO2.params
# COORDSFILE=Ti2O4.dat
# LIBINIT= F
# }
#FYI: d or f orbitals detected so we're using the
#slower, general SK expansions
ZSP{ }
WARNING: variable BMLType= is missing. I will use a default value instead ...
WARNING: variable Verbose= is missing. I will use a default value instead ...
WARNING: variable NFirst= is missing. I will use a default value instead ...
WARNING: variable NRefI= is missing. I will use a default value instead ...
WARNING: variable NRefF= is missing. I will use a default value instead ...
WARNING: variable MDim= is missing. I will use a default value instead ...
WARNING: variable NumthreshI= is missing. I will use a default value instead ...
WARNING: variable NumthreshF= is missing. I will use a default value instead ...
WARNING: variable ZSP= is missing. I will use a default value instead ...
WARNING: variable Int= is missing. I will use a default value instead ...
############### Parameters used for this run ################
Verbose= 0
NFirst= 10
NRefI= 3
NRefF= 1
MDim= -1
NumthreshI= 9.9999999392252903E-009
NumthreshF= 9.9999997473787516E-006
BMLType=Dense
ZSP= F
Int= T
IGENX = 1
Time for S diag = 5.00000000E+00 ms
# Iteration Max. Force Total Energy Pressure
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
In GETDELTAQ ...
SCF ITER = 1
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 6.3554712065649790
SCF ITER = 2
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 0.93974826882736295
SCF ITER = 3
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 0.11923892538608860
SCF ITER = 4
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 2.1879244520923158E-002
SCF ITER = 5
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 4.7887612409412972E-003
SCF ITER = 6
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 7.6456389912493705E-004
SCF ITER = 7
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 1.7979762188780057E-004
SCF ITER = 8
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 2.5512528858517847E-005
1 2.89860 -35.0931399273 0.07
IGENX = 2
Time for S diag = 0.00000000E+00 ms
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
In GETDELTAQ ...
SCF ITER = 1
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 6.4354611341572463
SCF ITER = 2
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 0.94945692602150755
SCF ITER = 3
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 0.12245847580288105
SCF ITER = 4
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 2.1806748616102545E-002
SCF ITER = 5
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 4.6992446359873652E-003
SCF ITER = 6
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 7.0420550740912802E-004
SCF ITER = 7
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 1.6988118565675059E-004
SCF ITER = 8
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 2.3500893548300539E-005
2 2.68137 -35.1356675068 0.06
IGENX = 3
Time for S diag = 0.00000000E+00 ms
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
In GETDELTAQ ...
SCF ITER = 1
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 6.5067028815304289
SCF ITER = 2
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 0.95716544968804096
SCF ITER = 3
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 0.12488750389687930
SCF ITER = 4
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 2.1677885020651932E-002
SCF ITER = 5
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 4.5910332643723795E-003
SCF ITER = 6
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 6.4881131351313126E-004
SCF ITER = 7
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 1.6066349745236241E-004
SCF ITER = 8
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 2.1742112704892236E-005
3 2.48339 -35.1714981385 0.05
IGENX = 4
Time for S diag = 0.00000000E+00 ms
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
In GETDELTAQ ...
SCF ITER = 1
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 6.5702573136443725
SCF ITER = 2
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 0.96326535161136762
SCF ITER = 3
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 0.12670266628292626
SCF ITER = 4
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 2.1519151031464512E-002
SCF ITER = 5
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 4.4717331379707792E-003
SCF ITER = 6
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 5.9931236364119123E-004
SCF ITER = 7
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 1.5208420613999074E-004
SCF ITER = 8
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 2.0196271454386849E-005
4 2.30276 -35.2018662152 0.04
IGENX = 5
Time for S diag = 0.00000000E+00 ms
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
In GETDELTAQ ...
SCF ITER = 1
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 6.6270336326671702
SCF ITER = 2
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 0.96806853906405921
SCF ITER = 3
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 0.12804504219861723
SCF ITER = 4
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 2.1347782676053084E-002
SCF ITER = 5
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 4.3470237378687715E-003
SCF ITER = 6
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 5.6812558011598568E-004
SCF ITER = 7
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 1.4407121836002013E-004
SCF ITER = 8
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 1.8825463972804712E-005
5 2.13778 -35.2277665920 0.04
IGENX = 6
Time for S diag = 0.00000000E+00 ms
Time for ORTHOMYH = 1.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
In GETDELTAQ ...
SCF ITER = 1
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 6.6778128547652136
SCF ITER = 2
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 0.97182346356622129
SCF ITER = 3
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 0.12902601902148314
SCF ITER = 4
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 2.1174628164896570E-002
SCF ITER = 5
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 4.2211269560580300E-003
SCF ITER = 6
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 5.4161437583205574E-004
SCF ITER = 7
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 1.3656377455839586E-004
SCF ITER = 8
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 1.7598073220936872E-005
6 1.98700 -35.2500036997 0.03
IGENX = 7
Time for S diag = 0.00000000E+00 ms
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
In GETDELTAQ ...
SCF ITER = 1
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 6.7232767264075708
SCF ITER = 2
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 0.97472833272066706
SCF ITER = 3
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 0.12973278747334094
SCF ITER = 4
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 2.1006214930211820E-002
SCF ITER = 5
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 4.0971498300337306E-003
SCF ITER = 6
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 5.1679764989764898E-004
SCF ITER = 7
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 1.2951989343545911E-004
SCF ITER = 8
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 1.6489718886458782E-005
7 1.84911 -35.2692299462 0.02
IGENX = 8
Time for S diag = 0.00000000E+00 ms
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
In GETDELTAQ ...
SCF ITER = 1
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 6.7640111263160652
SCF ITER = 2
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 0.97694169321827706
SCF ITER = 3
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 0.13023313652873036
SCF ITER = 4
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 2.0846204499645693E-002
SCF ITER = 5
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 3.9773396375438752E-003
SCF ITER = 6
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 4.9376594221467451E-004
SCF ITER = 7
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 1.2291536969510908E-004
SCF ITER = 8
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 1.5482595006388600E-005
8 1.72299 -35.2859758888 0.02
IGENX = 9
Time for S diag = 0.00000000E+00 ms
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
In GETDELTAQ ...
SCF ITER = 1
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 6.8005102924383536
SCF ITER = 2
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 0.97859079919024550
SCF ITER = 3
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 0.13057947177349094
SCF ITER = 4
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 2.0696398613351152E-002
SCF ITER = 5
Time for ORTHOMYH = 1.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 3.8632772550672989E-003
SCF ITER = 6
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 4.7254684133213321E-004
SCF ITER = 7
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 1.1673937403433587E-004
SCF ITER = 8
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 1.4564183904886008E-005
9 1.60753 -35.3006740546 0.01
IGENX = 10
Time for S diag = 0.00000000E+00 ms
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
In GETDELTAQ ...
SCF ITER = 1
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 6.8332191984502337
SCF ITER = 2
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 0.97977818072826139
SCF ITER = 3
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 0.13081209820638429
SCF ITER = 4
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 2.0557424255513546E-002
SCF ITER = 5
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 3.7560261688358576E-003
SCF ITER = 6
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 4.5312465961944159E-004
SCF ITER = 7
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 1.1098935721520764E-004
SCF ITER = 8
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 1.3725873695580315E-005
10 1.50182 -35.3136778337 0.01
IGENX = 11
Time for S diag = 0.00000000E+00 ms
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
In GETDELTAQ ...
SCF ITER = 1
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 6.8625290573485334
SCF ITER = 2
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 0.98058678138657362
SCF ITER = 3
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 0.13096185788785897
SCF ITER = 4
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 2.0429193052356021E-002
SCF ITER = 5
Time for ORTHOMYH = 1.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 3.6562488835802931E-003
SCF ITER = 6
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 4.3545389817117863E-004
SCF ITER = 7
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 1.0566655093635635E-004
SCF ITER = 8
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 1.2961728897198377E-005
11 1.40502 -35.3252765298 0.01
IGENX = 12
Time for S diag = 0.00000000E+00 ms
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
In GETDELTAQ ...
SCF ITER = 1
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 6.8887853640312180
SCF ITER = 2
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 0.98108397288905935
SCF ITER = 3
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 0.13105222589770282
SCF ITER = 4
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 2.0311204376250780E-002
SCF ITER = 5
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 3.5642987849884289E-003
SCF ITER = 6
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 4.1946869843184631E-004
SCF ITER = 7
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 1.0077254139317926E-004
SCF ITER = 8
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 1.2267505547502999E-005
12 1.31640 -35.3357074015 0.00
IGENX = 13
Time for S diag = 0.00000000E+00 ms
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
In GETDELTAQ ...
SCF ITER = 1
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 6.9122944959177186
SCF ITER = 2
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 0.98132469559090718
SCF ITER = 3
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 0.13110096346882671
SCF ITER = 4
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 2.0202741547868275E-002
SCF ITER = 5
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 3.4802931153383732E-003
SCF ITER = 6
Time for ORTHOMYH = 1.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 4.0508964212832010E-004
SCF ITER = 7
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 9.6306973280002595E-005
13 1.23536 -35.3455367054 -0.00
IGENX = 14
Time for S diag = 0.00000000E+00 ms
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
In GETDELTAQ ...
SCF ITER = 1
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 6.9333346438939705
SCF ITER = 2
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 0.98135825243386532
SCF ITER = 3
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 0.13112106755716213
SCF ITER = 4
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 2.0103019714740489E-002
SCF ITER = 5
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 3.4041547951073614E-003
SCF ITER = 6
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 3.9222700757668427E-004
SCF ITER = 7
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 9.2265464707308453E-005
14 1.16107 -35.3541672250 -0.00
IGENX = 15
Time for S diag = 0.00000000E+00 ms
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
In GETDELTAQ ...
SCF ITER = 1
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 6.9521428004438386
SCF ITER = 2
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 0.98121623028969296
SCF ITER = 3
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 0.13112285459549655
SCF ITER = 4
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 2.0011188071454966E-002
SCF ITER = 5
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 3.3357071714136266E-003
SCF ITER = 6
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 3.8078948152520109E-004
SCF ITER = 7
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 8.8641155735702526E-005
15 1.09311 -35.3621183641 -0.01
IGENX = 16
Time for S diag = 0.00000000E+00 ms
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
In GETDELTAQ ...
SCF ITER = 1
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 6.9689372673639163
SCF ITER = 2
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 0.98092926392997049
SCF ITER = 3
Time for ORTHOMYH = 1.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 0.13111366501179345
SCF ITER = 4
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 1.9926448549256293E-002
SCF ITER = 5
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 3.2746642860502773E-003
SCF ITER = 6
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 3.7068238393095365E-004
SCF ITER = 7
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 8.5422940719226403E-005
16 1.03094 -35.3694990681 -0.01
IGENX = 17
Time for S diag = 0.00000000E+00 ms
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
In GETDELTAQ ...
SCF ITER = 1
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 6.9839140581216608
SCF ITER = 2
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 0.98052267011574434
SCF ITER = 3
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 0.13109883735824290
SCF ITER = 4
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 1.9848054962760098E-002
SCF ITER = 5
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 3.2206742655640497E-003
SCF ITER = 6
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 3.6181104474181103E-004
SCF ITER = 7
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 8.2596213364816151E-005
17 0.974099 -35.3763992320 -0.01
IGENX = 18
Time for S diag = 0.00000000E+00 ms
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
In GETDELTAQ ...
SCF ITER = 1
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 6.9972495645548261
SCF ITER = 2
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 0.98001741995111213
SCF ITER = 3
Time for ORTHOMYH = 1.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 0.13108218805336325
SCF ITER = 4
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 1.9775323723877358E-002
SCF ITER = 5
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 3.1733424183564285E-003
SCF ITER = 6
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 3.5408239533724073E-004
SCF ITER = 7
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 8.0143424658341011E-005
18 0.922153 -35.3828930996 -0.01
IGENX = 19
Time for S diag = 1.00000000E+00 ms
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
In GETDELTAQ ...
SCF ITER = 1
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 7.0091028232875621
SCF ITER = 2
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 0.97943091825588768
SCF ITER = 3
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 0.13106638318750241
SCF ITER = 4
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 1.9707636689131114E-002
SCF ITER = 5
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 3.1322492587684270E-003
SCF ITER = 6
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 3.4740614085021493E-004
SCF ITER = 7
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 7.8044731791404587E-005
19 0.874701 -35.3890420425 -0.01
IGENX = 20
Time for S diag = 0.00000000E+00 ms
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
In GETDELTAQ ...
SCF ITER = 1
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 7.0196174544387731
SCF ITER = 2
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...
SCF error (MAXDQ) = 0.97877763157996422
SCF ITER = 3
Time for ORTHOMYH = 0.0000000000000000
In BOEVECSPRG ...
In get_density_t ...