[Wien] Gd5Si4 calculations freeze

2010-11-01 Thread Peter Blaha
When the EF WARNING occurs during the scf cycle, but not at the end, 
this is no problem.

However, your lines:
  lapw1 (14:40:19) 800.850u 14.192s 54:24.88 24.9% 0+0k 0+0io 0pf+0w
  lapw0 (14:37:49) 34.906u 4.344s 2:28.51 26.4% 0+0k 0+0io 0pf+0w

are suspicious. You get only 25% of the CPU. lapw1 should finish after 
14 min, but took almost one hour.
Either 3 other jobs are running on this single cpu machine, or you run 
out of memory (you have very large system times !) and the machine 
pages. (Check with the   top  command during execution.

If memory is all used, either reduce RKMAX or go to a different machine.

 I have tried again to run a regular LDA calculations. Again as in the
 LDA+U case, lapw2 takes very long time (calculating like 2 days
 already), and there is an interesting error:

 dayfile
 ***

 0.461365296892454 211.90982969 212.16483888
 lapw2 (15:34:45) WARNING: EF not accurate, new emin,emax,NE-min,NE-max
 0.461365291265349
 lapw1 (14:40:19) 800.850u 14.192s 54:24.88 24.9% 0+0k 0+0io 0pf+0w
 lapw0 (14:37:49) 34.906u 4.344s 2:28.51 26.4% 0+0k 0+0io 0pf+0w

 cycle 1 (Thu Oct 28 14:37:49 EDT 2010) (1/99 to go)

 start (Thu Oct 28 14:37:49 EDT 2010) with lapw0 (1/99 to go)

 ***
 I have seen it before for this compound during earlier trials. In
 general, somehow this compound Gd5Si4 takes maybe 10 times longer to go
 through the initial lapw0, lapw1 cycles than other transition metal
 containing compounds I was calculating with about 10 times finer k-mesh!
 And sizes of the unit cells are roughly comparable.

 I have attached a scf2 file from this cycle.

 Gd5Si4_np_2nd.scf2
 ***
 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5
 Bandranges (emin - emax) and occupancy:
 :BAN00204: 204 0.457469 0.458922 2.
 :BAN00205: 205 0.458380 0.459246 2.
 :BAN00206: 206 0.458579 0.459997 2.
 :BAN00207: 207 0.459122 0.460319 2.
 :BAN00208: 208 0.459122 0.460319 2.
 :BAN00209: 209 0.459929 0.460891 2.
 :BAN00210: 210 0.459944 0.460891 2.
 :BAN00211: 211 0.460551 0.461480 1.89644048
 :BAN00212: 212 0.460552 0.461646 1.73748489
 :BAN00213: 213 0.460552 0.462067 0.30738641
 :BAN00214: 214 0.461259 0.462270 0.05869553
 :BAN00215: 215 0.461611 0.462536 0.
 :BAN00216: 216 0.461611 0.462545 0.
 :BAN00217: 217 0.461923 0.462744 0.
 :BAN00218: 218 0.461923 0.462895 0.
 :BAN00219: 219 0.462510 0.463225 0.
 Energy to separate low and high energystates: 0.02312


 :NOE : NUMBER OF ELECTRONS = 424.000

 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.46137
 ***

 Looking forward to your advises and ideas,
 Thank you,
 Volodymyr



 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671


[Wien] Gd5Si4 calculations freeze

2010-11-01 Thread Maxim Rakitin
Dear Prof. Blaha,

Where can I find timings for parallel running programs? In my 
calculations I usually get such strings in case.dayfile:

Summary of lapw1para:
node-09-07k=0 user=0  wallclock=0
0.692u 1.028s 14:50.98 0.1% 0+0k 0+0io 0pf+0w

But this 'time' command output is for lapw1para script, not for actual 
lapw1c_mpi programs. The same situation is for lapw0/2.

Thank you.

Best regards,
Maxim Rakitin
Email: rms85 at physics.susu.ac.ru
Web: http://www.susu.ac.ru


01.11.2010 11:48, Peter Blaha ?:
 When the EF WARNING occurs during the scf cycle, but not at the end, 
 this is no problem.

 However, your lines:
  lapw1 (14:40:19) 800.850u 14.192s 54:24.88 24.9% 0+0k 0+0io 0pf+0w
  lapw0 (14:37:49) 34.906u 4.344s 2:28.51 26.4% 0+0k 0+0io 0pf+0w

 are suspicious. You get only 25% of the CPU. lapw1 should finish after 
 14 min, but took almost one hour.
 Either 3 other jobs are running on this single cpu machine, or you run 
 out of memory (you have very large system times !) and the machine 
 pages. (Check with the   top  command during execution.

 If memory is all used, either reduce RKMAX or go to a different machine.

 I have tried again to run a regular LDA calculations. Again as in the
 LDA+U case, lapw2 takes very long time (calculating like 2 days
 already), and there is an interesting error:

 dayfile
 ***

 0.461365296892454 211.90982969 212.16483888
 lapw2 (15:34:45) WARNING: EF not accurate, new emin,emax,NE-min,NE-max
 0.461365291265349
 lapw1 (14:40:19) 800.850u 14.192s 54:24.88 24.9% 0+0k 0+0io 0pf+0w
 lapw0 (14:37:49) 34.906u 4.344s 2:28.51 26.4% 0+0k 0+0io 0pf+0w

 cycle 1 (Thu Oct 28 14:37:49 EDT 2010) (1/99 to go)

 start (Thu Oct 28 14:37:49 EDT 2010) with lapw0 (1/99 to go)

 ***
 I have seen it before for this compound during earlier trials. In
 general, somehow this compound Gd5Si4 takes maybe 10 times longer to go
 through the initial lapw0, lapw1 cycles than other transition metal
 containing compounds I was calculating with about 10 times finer k-mesh!
 And sizes of the unit cells are roughly comparable.

 I have attached a scf2 file from this cycle.

 Gd5Si4_np_2nd.scf2
 ***
 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5
 Bandranges (emin - emax) and occupancy:
 :BAN00204: 204 0.457469 0.458922 2.
 :BAN00205: 205 0.458380 0.459246 2.
 :BAN00206: 206 0.458579 0.459997 2.
 :BAN00207: 207 0.459122 0.460319 2.
 :BAN00208: 208 0.459122 0.460319 2.
 :BAN00209: 209 0.459929 0.460891 2.
 :BAN00210: 210 0.459944 0.460891 2.
 :BAN00211: 211 0.460551 0.461480 1.89644048
 :BAN00212: 212 0.460552 0.461646 1.73748489
 :BAN00213: 213 0.460552 0.462067 0.30738641
 :BAN00214: 214 0.461259 0.462270 0.05869553
 :BAN00215: 215 0.461611 0.462536 0.
 :BAN00216: 216 0.461611 0.462545 0.
 :BAN00217: 217 0.461923 0.462744 0.
 :BAN00218: 218 0.461923 0.462895 0.
 :BAN00219: 219 0.462510 0.463225 0.
 Energy to separate low and high energystates: 0.02312


 :NOE : NUMBER OF ELECTRONS = 424.000

 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.46137
 ***

 Looking forward to your advises and ideas,
 Thank you,
 Volodymyr



 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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[Wien] Gd5Si4 calculations freeze

2010-11-01 Thread Peter Blaha
case.output1_1  or similar (depending on spin,...)

Am 01.11.2010 09:40, schrieb Maxim Rakitin:
 Dear Prof. Blaha,

 Where can I find timings for parallel running programs? In my
 calculations I usually get such strings in case.dayfile:

 Summary of lapw1para:
 node-09-07 k=0 user=0 wallclock=0
 0.692u 1.028s 14:50.98 0.1% 0+0k 0+0io 0pf+0w

 But this 'time' command output is for lapw1para script, not for actual
 lapw1c_mpi programs. The same situation is for lapw0/2.

 Thank you.

 Best regards,
 Maxim Rakitin
 Email:rms85 at physics.susu.ac.ru
 Web:http://www.susu.ac.ru


 01.11.2010 11:48, Peter Blaha ?:
 When the EF WARNING occurs during the scf cycle, but not at the end,
 this is no problem.

 However, your lines:
  lapw1 (14:40:19) 800.850u 14.192s 54:24.88 24.9% 0+0k 0+0io 0pf+0w
  lapw0 (14:37:49) 34.906u 4.344s 2:28.51 26.4% 0+0k 0+0io 0pf+0w

 are suspicious. You get only 25% of the CPU. lapw1 should finish after
 14 min, but took almost one hour.
 Either 3 other jobs are running on this single cpu machine, or you run
 out of memory (you have very large system times !) and the machine
 pages. (Check with the top command during execution.

 If memory is all used, either reduce RKMAX or go to a different machine.

 I have tried again to run a regular LDA calculations. Again as in the
 LDA+U case, lapw2 takes very long time (calculating like 2 days
 already), and there is an interesting error:

 dayfile
 ***

 0.461365296892454 211.90982969 212.16483888
 lapw2 (15:34:45) WARNING: EF not accurate, new emin,emax,NE-min,NE-max
 0.461365291265349
 lapw1 (14:40:19) 800.850u 14.192s 54:24.88 24.9% 0+0k 0+0io 0pf+0w
 lapw0 (14:37:49) 34.906u 4.344s 2:28.51 26.4% 0+0k 0+0io 0pf+0w

 cycle 1 (Thu Oct 28 14:37:49 EDT 2010) (1/99 to go)

 start (Thu Oct 28 14:37:49 EDT 2010) with lapw0 (1/99 to go)

 ***
 I have seen it before for this compound during earlier trials. In
 general, somehow this compound Gd5Si4 takes maybe 10 times longer to go
 through the initial lapw0, lapw1 cycles than other transition metal
 containing compounds I was calculating with about 10 times finer k-mesh!
 And sizes of the unit cells are roughly comparable.

 I have attached a scf2 file from this cycle.

 Gd5Si4_np_2nd.scf2
 ***
 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5
 Bandranges (emin - emax) and occupancy:
 :BAN00204: 204 0.457469 0.458922 2.
 :BAN00205: 205 0.458380 0.459246 2.
 :BAN00206: 206 0.458579 0.459997 2.
 :BAN00207: 207 0.459122 0.460319 2.
 :BAN00208: 208 0.459122 0.460319 2.
 :BAN00209: 209 0.459929 0.460891 2.
 :BAN00210: 210 0.459944 0.460891 2.
 :BAN00211: 211 0.460551 0.461480 1.89644048
 :BAN00212: 212 0.460552 0.461646 1.73748489
 :BAN00213: 213 0.460552 0.462067 0.30738641
 :BAN00214: 214 0.461259 0.462270 0.05869553
 :BAN00215: 215 0.461611 0.462536 0.
 :BAN00216: 216 0.461611 0.462545 0.
 :BAN00217: 217 0.461923 0.462744 0.
 :BAN00218: 218 0.461923 0.462895 0.
 :BAN00219: 219 0.462510 0.463225 0.
 Energy to separate low and high energystates: 0.02312


 :NOE : NUMBER OF ELECTRONS = 424.000

 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.46137
 ***

 Looking forward to your advises and ideas,
 Thank you,
 Volodymyr



 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien



 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671


[Wien] Gd5Si4 calculations freeze

2010-10-25 Thread Peter Blaha
The scf1 files look absolutely ok.

However, previously you reported: the calculations freeze;
now you report a:
forrtl: severe (174): SIGSEGV, segmentation fault occurred

Stack trace terminated abnormally.

without any further debugging output. (Did you compile with   -traceback ??)

I'd suggest tocheck compilation
   run x kgen and use fewer k-points for debugging
   start another scf cycle and ckeck if the problem happens 
again.
   maybe a problem with an overloaded NFS-filesystem ?
-- 

   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/
--


[Wien] Gd5Si4 calculations freeze

2010-10-24 Thread Peter Blaha
If the program hangs in lapw2, the program before lapw2 should be 
checked, i.e. scf1(up/dn) files should be examined. Are there reasonable 
eigenvalues ? Are the energy parameters reasonable ?

To get an idea how far lapw2 comes:
Edit uplapw2.def and change unit 6 to 66.
Then run:   lapw2 uplapw2.def
This will direct the output2 file (unit 6) to your screen (without 
buffering), so you may find out where the program hangs.



Am 23.10.2010 22:04, schrieb Volodymyr Svitlyk:
 Dear Wien2k community,

 With respect to my last question:

 http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-October/013805.html

 I think it may be useful if I add struct and scf files.
 For spin-polarized case:

 Gd5Si4_sp.struct
 ***

 Gd5Si4_sp
 P LATTICE,NONEQUIV.ATOMS: 662_Pnma
 MODE OF CALC=RELA unit=ang
 14.124386 27.878952 14.631021 90.00 90.00 90.00
 ATOM -1: X=0.02881000 Y=0.59724000 Z=0.18263000
 MULT= 8 ISPLIT= 8
 -1: X=0.97119000 Y=0.40276000 Z=0.81737000
 -1: X=0.52881000 Y=0.59724000 Z=0.31737000
 -1: X=0.47119000 Y=0.40276000 Z=0.68263000
 -1: X=0.47119000 Y=0.09724000 Z=0.68263000
 -1: X=0.52881000 Y=0.90276000 Z=0.31737000
 -1: X=0.97119000 Y=0.09724000 Z=0.81737000
 -1: X=0.02881000 Y=0.90276000 Z=0.18263000
 Gd1 NPT= 781 R0=0.1000 RMT= 2.5000 Z: 64.0
 LOCAL ROT MATRIX: 1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
 ATOM -2: X=0.31646000 Y=0.12238000 Z=0.17964000
 MULT= 8 ISPLIT= 8
 -2: X=0.68354000 Y=0.87762000 Z=0.82036000
 -2: X=0.81646000 Y=0.12238000 Z=0.32036000
 -2: X=0.18354000 Y=0.87762000 Z=0.67964000
 -2: X=0.18354000 Y=0.62238000 Z=0.67964000
 -2: X=0.81646000 Y=0.37762000 Z=0.32036000
 -2: X=0.68354000 Y=0.62238000 Z=0.82036000
 -2: X=0.31646000 Y=0.37762000 Z=0.17964000
 Gd2 NPT= 781 R0=0.1000 RMT= 2.5000 Z: 64.0
 LOCAL ROT MATRIX: 1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
 ATOM -3: X=0.1444 Y=0.2500 Z=0.51113000
 MULT= 4 ISPLIT= 8
 -3: X=0.8556 Y=0.7500 Z=0.48887000
 -3: X=0.6444 Y=0.2500 Z=0.98887000
 -3: X=0.3556 Y=0.7500 Z=0.01113000
 Gd3 NPT= 781 R0=0.1000 RMT= 2.5000 Z: 64.0
 LOCAL ROT MATRIX: 0.000 1.000 0.000
 0.000 0.000 1.000
 1.000 0.000 0.000
 ATOM -4: X=0.1439 Y=0.0400 Z=0.4723
 MULT= 8 ISPLIT= 8
 -4: X=0.8561 Y=0.9600 Z=0.5277
 -4: X=0.6439 Y=0.0400 Z=0.0277
 -4: X=0.3561 Y=0.9600 Z=0.9723
 -4: X=0.3561 Y=0.5400 Z=0.9723
 -4: X=0.6439 Y=0.4600 Z=0.0277
 -4: X=0.8561 Y=0.5400 Z=0.5277
 -4: X=0.1439 Y=0.4600 Z=0.4723
 Si1 NPT= 781 R0=0.0001 RMT= 2.3300 Z: 14.0
 LOCAL ROT MATRIX: 1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
 ATOM -5: X=0.0214 Y=0.2500 Z=0.0996
 MULT= 4 ISPLIT= 8
 -5: X=0.9786 Y=0.7500 Z=0.9004
 -5: X=0.5214 Y=0.2500 Z=0.4004
 -5: X=0.4786 Y=0.7500 Z=0.5996
 Si2 NPT= 781 R0=0.0001 RMT= 2.3300 Z: 14.0
 LOCAL ROT MATRIX: 0.000 1.000 0.000
 0.000 0.000 1.000
 1.000 0.000 0.000
 ATOM -6: X=0.2590 Y=0.2500 Z=0.8753
 MULT= 4 ISPLIT= 8
 -6: X=0.7410 Y=0.7500 Z=0.1247
 -6: X=0.7590 Y=0.2500 Z=0.6247
 -6: X=0.2410 Y=0.7500 Z=0.3753
 Si3 NPT= 781 R0=0.0001 RMT= 2.3300 Z: 14.0
 LOCAL ROT MATRIX: 0.000 1.000 0.000
 0.000 0.000 1.000
 1.000 0.000 0.000
 8 NUMBER OF SYMMETRY OPERATIONS
 -1 0 0 0.
 0-1 0 0.
 0 0-1 0.
 1
 1 0 0 0.
 0 1 0 0.
 0 0 1 0.
 2
 -1 0 0 0.5000
 0-1 0 0.
 0 0 1 0.5000
 3
 -1 0 0 0.
 0 1 0 0.5000
 0 0-1 0.
 4
 -1 0 0 0.5000
 0 1 0 0.5000
 0 0 1 0.5000
 5
 1 0 0 0.5000
 0-1 0 0.5000
 0 0-1 0.5000
 6
 1 0 0 0.
 0-1 0 0.5000
 0 0 1 0.
 7
 1 0 0 0.5000
 0 1 0 0.
 0 0-1 0.5000
 8
 ***


 Gd5Si4_sp.scf file just has three labels with a folder name, time and a
 path to the Wien2k program

 Gd5Si4_sp.scf0
 ***

 -
 :ITE001: 1. ITERATION
 -

 :NATO : 6 INDEPENDENT AND 36 TOTAL ATOMS IN UNITCELL
 SUBSTANCE: Gd5Si4_sp

 LATTICE = P
 :POT : POTENTIAL OPTION 13
 :LAT : LATTICE CONSTANTS= 14.12439 27.87895 14.63102 1.571 1.571 1.571
 :VOL : UNIT CELL VOLUME = 5761.30219
 MODE OF CALCULATION IS = RELA
 SPINPOLARIZED CALCULATION
 :IFFT : FFT-parameters: 108 216 120 Factor: 2.00
 ATOMNUMBER= 1 Gd1 VCOUL-ZERO = 0.33143E+00
 :EFG001: EFG = -0.01719 *10**21 V / m**2
 V20 TOT/SRF= 0.00069 0.00327
 V22 TOT/SRF= 0.8 -0.00068
 V22M TOT/SRF= -0.00231 -0.00731
 V21 TOT/SRF= -0.01531 

[Wien] Gd5Si4 calculations freeze

2010-10-14 Thread Volodymyr Svitlyk
  Dear Wien2k community,

I have been trying to perform spin-polarized and non-spin-polarized 
calculations for the ferromagnetic Gd5Si4.
No success in either case, calculations freeze. I use WIEN2k_10.1 
(Release 7/6/2010)

For the spin-polarized case I use LDA+U, input values are default:

Gd5Si4_sp.in1

 

WFFIL  EF= 0.5   (WFFIL, WFPRI, ENFIL, SUPWF)
   7.00   104 (R-MT*K-MAX; MAX L IN WF, V-NMT
   0.306  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)
  00.30  0.000 CONT 1
  0   -3.43  0.001 STOP 1
  1   -1.67  0.002 CONT 1
  10.30  0.000 CONT 1
  30.30  0.005 CONT 1
  20.30  0.005 CONT 1
   0.306  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)
  00.30  0.000 CONT 1
  0   -3.43  0.001 STOP 1
  1   -1.67  0.002 CONT 1
  10.30  0.000 CONT 1
  30.30  0.005 CONT 1
  20.30  0.005 CONT 1
   0.306  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)
  00.30  0.000 CONT 1
  0   -3.43  0.001 STOP 1
  1   -1.67  0.002 CONT 1
  10.30  0.000 CONT 1
  30.30  0.005 CONT 1
  20.30  0.005 CONT 1
   0.302  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)
  00.30  0.000 CONT 1
  10.30  0.000 CONT 1
   0.302  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)
  00.30  0.000 CONT 1
  10.30  0.000 CONT 1
   0.302  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)
  00.30  0.000 CONT 1
  10.30  0.000 CONT 1
K-VECTORS FROM UNIT:4   -9.0   2.5   853   emin/emax/nband

 


Gd5Si4_sp.in2

 

TOT (TOT,FOR,QTL,EFG,FERMI)
  -12.0 424.0 0.50 0.05EMIN, NE, ESEPERMIN, ESEPER0
TETRA0.000  (GAUSS,ROOT,TEMP,TETRA,ALL  eval)
   0 0  1 0  1 1 -1 1  2 0  2 1 -2 1  2 2 -2 2  3 0  3 1 -3 1  3 2 -3 2  
3 3 -3 3  4 0  4 1 -4 1  4 2 -4 2  4 3 -4 3  4 4 -4 4  5 0  5 1 -5 1  5 
2 -5 2  5 3 -5 3  5 4 -5 4  5 5 -5 5  6 0  6 1 -6 1  6 2 -6 2  6 3 -6 3  
6 4 -6 4  6 5 -6 5  6 6 -6 6
   0 0  1 0  1 1 -1 1  2 0  2 1 -2 1  2 2 -2 2  3 0  3 1 -3 1  3 2 -3 2  
3 3 -3 3  4 0  4 1 -4 1  4 2 -4 2  4 3 -4 3  4 4 -4 4  5 0  5 1 -5 1  5 
2 -5 2  5 3 -5 3  5 4 -5 4  5 5 -5 5  6 0  6 1 -6 1  6 2 -6 2  6 3 -6 3  
6 4 -6 4  6 5 -6 5  6 6 -6 6
   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 
-4 4  5 1 -5 1  5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
   0 0  1 0  1 1 -1 1  2 0  2 1 -2 1  2 2 -2 2  3 0  3 1 -3 1  3 2 -3 2  
3 3 -3 3  4 0  4 1 -4 1  4 2 -4 2  4 3 -4 3  4 4 -4 4  5 0  5 1 -5 1  5 
2 -5 2  5 3 -5 3  5 4 -5 4  5 5 -5 5  6 0  6 1 -6 1  6 2 -6 2  6 3 -6 3  
6 4 -6 4  6 5 -6 5  6 6 -6 6
   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 
-4 4  5 1 -5 1  5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 
-4 4  5 1 -5 1  5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
  12.00  GMAX
NOFILEFILE/NOFILE  write recprlist

 


and the custom files:

Gd5Si4_sp.inorb

 

1 3 0 nmod, natorb, ipr
PRATT, 1.0 mixmod, amix
1 1 3 iatom nlorb, lorb
2 1 3 iatom nlorb, lorb
3 1 3 iatom nlorb, lorb
1 nsic
0.44 0.0 U J
0.44 0.0 U J
0.44 0.0 U J

 


Gd5Si4_sp.indm

 

-9.  Emin cutoff energy
  3   number of atoms for which density matrix is 
calculated
  1  1  3  index of 1st atom, number of L's, L1
  2  1  3  dtto for 2nd atom, repeat NATOM times
  3  1  3  dtto for 2nd atom, repeat NATOM times
  0 0   r-index, (l,s)index

 


no spin-orbit coupling was activated. Calculation freeze (stays about 24 
hours) at lapw2,
had to kill the process.

dayfile:

 


lapw2 -up   (13:39:31)lapw1  -dn   -orb (12:29:19) 
 4080.727u 128.440s 1:10:11.36 99.9%0+0k 0+0io 0pf+0w
lapw1  -up   -orb (11:19:58) 4017.419u