[Wien] After SCF total energy warning
Bartosz Slomski
bartosz.slomski at psi.ch
Sun Sep 12 13:55:22 CEST 2010
Dear Users,
after a first SCF cycle I inspected the .scf file and found the warning:
-----------------------------------------------------------------------
QTL-B VALUE .EQ. 2.54381 in Band of energy -0.94774 ATOM=
2 L= 0
Most likely no ghostbands, but adjust Energy-parameters or use
-in1ef / -in1new
:WARN : QTL-B value eq. 2.54 in Band of energy -0.94774 ATOM= 2
L= 0
:WARN : You should change the E-parameter in case.in1 or use -in1ef /
-in1new switch
1.ATOM Pb1 19 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO001: 1.ATOM 140.757 0.000 0.000
-140.757
------------------------------------------------------------------------
The solution of this problem is either to adjust E-parameter in case.in1
or using the switch -in1ef.
I have tried both ways, but the warning did not disappear.
How can I solve this warning?
With best regards,
Bartosz
------------------------------------------------------------------------
here some additional info from scf file:
QTL-B VALUE .EQ. 2.52125 in Band of energy -0.94544 ATOM=
2 L= 0
Most likely no ghostbands, but adjust Energy-parameters or use
-in1ef / -in1new
:WARN : QTL-B value eq. 2.52 in Band of energy -0.94544 ATOM= 2
L= 0
:WARN : You should change the E-parameter in case.in1 or use -in1ef /
-in1new switch
1.ATOM Pb1 19 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO001: 1.ATOM 62.539 0.000 0.000
-62.539
:1S 001: 1S -6466.354769083 Ry
:2S 001: 2S -1155.390929875 Ry
:2PP001: 2P* -1109.383529577 Ry
:2P 001: 2P -948.423317825 Ry
:3S 001: 3S -277.171657189 Ry
:3PP001: 3P* -256.446900275 Ry
:3P 001: 3P -220.532338257 Ry
:3DD001: 3D* -186.541533918 Ry
:3D 001: 3D -178.900922702 Ry
:4S 001: 4S -62.602450400 Ry
:4PP001: 4P* -53.637660199 Ry
:4P 001: 4P -44.846654929 Ry
:4DD001: 4D* -30.265710495 Ry
:4D 001: 4D -28.625397503 Ry
:5S 001: 5S -10.373351109 Ry
:5PP001: 5P* -7.317661625 Ry
:5P 001: 5P -5.675268063 Ry
:4FF001: 4F* -9.752418099 Ry
:4F 001: 4F -9.382627001 Ry
2.ATOM Pb2 19 CORE STATES
:1S 002: 1S -6466.340550745 Ry
:2S 002: 2S -1155.377131971 Ry
:2PP002: 2P* -1109.369676089 Ry
:2P 002: 2P -948.409511330 Ry
:3S 002: 3S -277.158003369 Ry
:3PP002: 3P* -256.433235755 Ry
:3P 002: 3P -220.518686637 Ry
:3DD002: 3D* -186.527882147 Ry
:3D 002: 3D -178.887274594 Ry
:4S 002: 4S -62.588872933 Ry
:4PP002: 4P* -53.624083605 Ry
:4P 002: 4P -44.833098482 Ry
:4DD002: 4D* -30.252168748 Ry
:4D 002: 4D -28.611864587 Ry
:5S 002: 5S -10.360329505 Ry
:5PP002: 5P* -7.304725359 Ry
:5P 002: 5P -5.662483332 Ry
:4FF002: 4F* -9.738921110 Ry
:4F 002: 4F -9.369135292 Ry
DENSITY AT NUCLEUS
JATOM VALENCE SEMI-CORE CORE TOTAL
:RTO001: 1 1788.622235 0.000000 9911379.950905 9913168.573139
:RTO002: 2 1813.091805 0.000000 9911378.409712 9913191.501517
CHARGES OF NEW CHARGE DENSITY
:NTO : TOTAL INTERSTITIAL CHARGE= 7.1780393
:NTO001: TOTAL CHARGE IN SPHERE 1 = 79.5903606
:NTO002: TOTAL CHARGE IN SPHERE 2 = 79.6263145
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 246.00000 245.98508 1.00006
CHARGES OF OLD CHARGE DENSITY
:OTO : TOTAL INTERSTITIAL CHARGE= 7.1947641
:OTO001: TOTAL CHARGE IN SPHERE 1 = 79.5899237
:OTO002: TOTAL CHARGE IN SPHERE 2 = 79.6253886
:NEC02: NUCLEAR AND ELECTRONIC CHARGE 246.00000 246.00000 1.00000
CONVERGENCE TEST
:DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007917
:DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009931
:DIS : CHARGE DISTANCE ( 0.0009931 for atom 2 spin 1)
0.0008588
:BIG check (qbig,qrms,qtot) 0.331D-03 0.611D-03 0.859D-03
******************************************************
* MULTISECANT MIXING OPTIONS *
* NFL Limit 0.100000 *
* Diag Parm 0.000500 *
* Standard Increase/Decrease Bounds *
* Plane Wave SQRT Dynamic Rescaling *
* Max Number of Memory Steps 8 *
******************************************************
:PLANE: INTERSTITIAL TOTAL 10.31625 DISTAN 0.882D-03 %
:CHARG: CLM CHARGE TOTAL 10.34180 DISTAN 0.149D-02 %
:REDuction and DMIX in Broyd: 1.0983 0.2000
:INFO : Dynamic rescale 0.147D+01 0.100D+01 0.500D+01
:INFO : Number of Memory Steps 8 Skipping 1
:INFO : Bounds 0.135D+00 0.200D+00 0.215D+00 0.135D+00
:DIRM : MEMORY 8/8 RESCALE 1.470 RED 0.810 PRED 0.911 NEXT 0.465
:INFO : DMIXM and Projections 0.135D+00 0.465D+00
:DIRP : |BROYD|= 0.174D-02 |PRATT|= 0.304D-03 ANGLE= 10.0 DEGREES
:DIRB : |BROYD|= 0.639D-02 |PRATT|= 0.131D-02 ANGLE= 6.0 DEGREES
MSEC1 MIXING SCHEME WITH 0.135
CHARGES OF MIXED CHARGE DENSITY
:CTO : TOTAL INTERSTITIAL CHARGE= 7.1937189
:CTO001: TOTAL CHARGE IN SPHERE 1 = 79.5901532
:CTO002: TOTAL CHARGE IN SPHERE 2 = 79.6259747
:NEC03: NUCLEAR AND ELECTRONIC CHARGE 246.00000 246.00000 1.00000
:ENE : *WARNING** TOTAL ENERGY IN Ry = -125571.81230754
TOTAL FORCE IN mRy/a.u. = |F| Fx Fy
Fz with/without FOR in case.in2
:FOR001: 1.ATOM 112.576 0.000 0.000
-112.576 partial forces
:FOR002: 2.ATOM 0.000 0.000 0.000
0.000 partial forces
TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
:FCA001: 1.ATOM 0.000 0.000
-112.576 partial forces
:FCA002: 2.ATOM 0.000 0.000
0.000 partial forces
TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
:FGL001: 1.ATOM 0.000000000 0.000000000
-112.576000000 partial forces
:FGL002: 2.ATOM 0.000000000 0.000000000
0.000000000 partial forces
--
Bartosz Slomski
------------------------------------------
Swiss Light Source, Paul Scherrer Institut
WSLA/205
CH-5232 Villigen PSI, Switzerland
Tel: +41 (0)56 310 5694
------------------------------------------
Physik-Institut, Universität Zürich
Winterthurerstr. 190
CH-8057 Zurich, Switzerland
Tel: +41 (0)44 635 5824
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